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Chemical ID: 6420595

Chemical ID:

6420595

Name [?]:

(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenyl-acetate

SMILES [?]:

CN1CCC(C1)OC(=O)C(c2ccccc2)(C3CCCC3)O

InChi [?]:

InChI=1/C18H25NO3/c1-19-12-11-16(13-19)22-17(20)18(21,15-9-5-6-10-15)14-7-3-2-4-8-14/h2-4,7-8,15-16,21H,5-6,9-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,13,15,19,20,12,16,18,21,4,3,6,11,17,5,8,10,2,9,22,7/E:(3,4)(5,6)(7,8)(9,10)/rA:22cCNCCCCOCOCCCCCCCCCCCCO/rB:s1;s2;s3;s4;s2s5;s5;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s10;s17;s18;s19;s17s20;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₅NO₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	3

ZAP Information [?]

Total:	9.73073
Area:	498.877
Solvation:	-2.74119
Coulombic:	-45.4049

Bond Count [?]

All:	24
Single:	20
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	303.396
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.78
LogP (Chemaxon):	2.57

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