(2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid

C14H15N3O3 — CID 57257451

IUPAC(2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(CNC(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C14H15N3O3/c15-8-10-3-5-11(6-4-10)9-16-14(20)17-7-1-2-12(17)13(18)19/h3-6,12H,1-2,7,9H2,(H,16,20)(H,18,19)/t12-/m0/s1
InChIKeySPAKESONBMWPGY-LBPRGKRZSA-N
MW273.29 g/mol
LogP1.32
Rot. Bonds3

About (2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 57257451) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID57257451
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name(2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(CNC(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C14H15N3O3/c15-8-10-3-5-11(6-4-10)9-16-14(20)17-7-1-2-12(17)13(18)19/h3-6,12H,1-2,7,9H2,(H,16,20)(H,18,19)/t12-/m0/s1
InChIKeySPAKESONBMWPGY-LBPRGKRZSA-N
XLogP1.32
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(4-nitrophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923280
(2R)-1-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922749
(2S)-1-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 28509945
1-[(4-cyanophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62269126
1-[(4-cyanophenyl)methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79377623
(2R)-1-[(3,4-difluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922690
1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 84556784
(2R)-1-[(6-methyl-3-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923324
1-[(3-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61195010
(2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54595787
(2R)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922791
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 57257451) is (2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid is N#Cc1ccc(CNC(=O)N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SPAKESONBMWPGY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15N3O3/c15-8-10-3-5-11(6-4-10)9-16-14(20)17-7-1-2-12(17)13(18)19/h3-6,12H,1-2,7,9H2,(H,16,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57257451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).