ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4928614

Chemical ID:

4928614

Name [?]:

methyl 3-(cyclopropyl-(2-methoxycarbonylethyl)amino)propanoate

SMILES [?]:

COC(=O)CCN(CCC(=O)OC)C1CC1

InChi [?]:

InChI=1/C11H19NO4/c1-15-10(13)5-7-12(9-3-4-9)8-6-11(14)16-2/h9H,3-8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,13,15,16,5,9,6,8,14,3,10,7,4,11,2,12/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)/rA:16nCOCOCCNCCCOOCCCC/rB:s1;s2;d3;s3;s5;s6;s7;s8;s9;d10;s10;s12;s7;s14;s14s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₉NO₄
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.11701
Area:	448.214
Solvation:	-3.08835
Coulombic:	-40.0956

Bond Count [?]

All:	16
Single:	14
Double:	2
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	229.273
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	0.33
LogP (Chemaxon):	0.06

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value