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Chemical ID: 4453465

Chemical ID:

4453465

Name [?]:

1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylic acid

SMILES [?]:

COc1cc(cc(c1OC)OC)C(=O)N2CCCC2C(=O)O

InChi [?]:

InChI=1/C15H19NO6/c1-20-11-7-9(8-12(21-2)13(11)22-3)14(17)16-6-4-5-10(16)15(18)19/h7-8,10H,4-6H2,1-3H3,(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,12,10,17,18,16,4,6,5,19,3,7,8,13,20,15,14,21,22,2,11,9/E:(1,2)(7,8)(11,12)(18,19)(20,21)/rA:22cCOCCCCCCOCOCCONCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;s17;s15s18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₉NO₆
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	4.64968
Area:	483.164
Solvation:	-7.42943
Coulombic:	-63.8829

Bond Count [?]

All:	23
Single:	18
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	309.315
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	0.9
LogP (Chemaxon):	0.49

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value