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Chemical ID: 4253651

Chemical ID:

4253651

Name [?]:

4-phenyl-1-tert-butoxycarbonyl-pyrrolidine-3-carboxylic acid

SMILES [?]:

CC(C)(C)OC(=O)N1CC(C(C1)C(=O)O)c2ccccc2

InChi [?]:

InChI=1/C16H21NO4/c1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,3,4,19,18,20,17,21,9,12,16,10,11,13,6,2,8,14,15,7,5/E:(1,2,3)(5,6)(7,8)(18,19)/rA:21cCCCCOCONCCCCCOOCCCCCC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s8s11;s11;d13;s13;s10;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₁NO₄
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	2

ZAP Information [?]

Total:	9.19677
Area:	476.182
Solvation:	-2.70777
Coulombic:	-56.8077

Bond Count [?]

All:	22
Single:	17
Double:	5
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	291.342
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.26
LogP (Chemaxon):	2.34

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