2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]pyrrolidin-2-yl]acetic acid

C15H17N3O3 — CID 62302370

IUPAC2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]pyrrolidin-2-yl]acetic acid
SMILESN#CCc1ccc(NC(=O)N2CCCC2CC(=O)O)cc1
InChIInChI=1S/C15H17N3O3/c16-8-7-11-3-5-12(6-4-11)17-15(21)18-9-1-2-13(18)10-14(19)20/h3-6,13H,1-2,7,9-10H2,(H,17,21)(H,19,20)
InChIKeyISNQGSIERAPQDR-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.22
Rot. Bonds4

About 2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]pyrrolidin-2-yl]acetic acid

2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]pyrrolidin-2-yl]acetic acid (PubChem CID 62302370) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]pyrrolidin-2-yl]acetic acid
PubChem CID62302370
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]pyrrolidin-2-yl]acetic acid
SMILESN#CCc1ccc(NC(=O)N2CCCC2CC(=O)O)cc1
InChIInChI=1S/C15H17N3O3/c16-8-7-11-3-5-12(6-4-11)17-15(21)18-9-1-2-13(18)10-14(19)20/h3-6,13H,1-2,7,9-10H2,(H,17,21)(H,19,20)
InChIKeyISNQGSIERAPQDR-UHFFFAOYSA-N
XLogP2.22
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-propylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61371172
3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid
CID 115340776
2-[1-[(3-bromophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61369992
(2S)-2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide
CID 100696892
2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide
CID 119035124
2-[1-[(4-fluoro-3-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 114840396
2-[1-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 107792195
4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409989
(2R,4R)-1-[[4-(cyanomethyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000510
2-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61194799
2-[1-[(3-ethylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61189756
2-[1-[2-(4-methylanilino)-2-oxoacetyl]pyrrolidin-2-yl]acetic acid
CID 61370466

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]pyrrolidin-2-yl]acetic acid (CID 62302370) is 2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]pyrrolidin-2-yl]acetic acid is N#CCc1ccc(NC(=O)N2CCCC2CC(=O)O)cc1.
What is the InChIKey of 2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is ISNQGSIERAPQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-8-7-11-3-5-12(6-4-11)17-15(21)18-9-1-2-13(18)10-14(19)20/h3-6,13H,1-2,7,9-10H2,(H,17,21)(H,19,20).
What are the key properties of 2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]pyrrolidin-2-yl]acetic acid?
2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 287.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 62302370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).