(2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid

C14H15N3O3 — CID 62105065

IUPAC(2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C#N)cc1NC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H15N3O3/c1-9-4-5-10(8-15)7-11(9)16-14(20)17-6-2-3-12(17)13(18)19/h4-5,7,12H,2-3,6H2,1H3,(H,16,20)(H,18,19)/t12-/m0/s1
InChIKeyAHFBNIHDVGQWGC-LBPRGKRZSA-N
MW273.29 g/mol
LogP1.95
Rot. Bonds2

About (2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 62105065) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID62105065
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name(2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C#N)cc1NC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H15N3O3/c1-9-4-5-10(8-15)7-11(9)16-14(20)17-6-2-3-12(17)13(18)19/h4-5,7,12H,2-3,6H2,1H3,(H,16,20)(H,18,19)/t12-/m0/s1
InChIKeyAHFBNIHDVGQWGC-LBPRGKRZSA-N
XLogP1.95
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 62105065) is (2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid is Cc1ccc(C#N)cc1NC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AHFBNIHDVGQWGC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-9-4-5-10(8-15)7-11(9)16-14(20)17-6-2-3-12(17)13(18)19/h4-5,7,12H,2-3,6H2,1H3,(H,16,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 62105065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).