Chemical ID: 6672667

Cc1c(c([nH]c1C(=O)OC(C)(C)C)C)CCC(=O)O
Chemical ID:
6672667
Name [?]:
3-(2,4-dimethyl-5-tert-butoxycarbonyl-1H-pyrrol-3-yl)propanoic acid
SMILES [?]:
Cc1c(c([nH]c1C(=O)OC(C)(C)C)C)CCC(=O)O
InChi [?]:
InChI=1/C14H21NO4/c1-8-10(6-7-11(16)17)9(2)15-12(8)13(18)19-14(3,4)5/h15H,6-7H2,1-5H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,14,11,12,13,15,16,2,4,3,17,6,7,10,5,18,19,8,9/E:(3,4,5)(16,17)/rA:19nCCCCNCCOOCCCCCCCCOO/rB:s1;s2;d3;s4;d2s5;s6;d7;s7;s9;s10;s10;s10;s4;s3;s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H21NO4
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:9.3547
Area:477.248
Solvation:-2.5765
Coulombic:-57.0417
Bond Count [?]
All:19
Single:15
Double:4
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:267.321
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:1.96
LogP (Chemaxon):1.71

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Descriptor Annotations

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