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

C13H12BrN3O3 — CID 82703835

IUPAC(2S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1cc(Br)ccc1NC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H12BrN3O3/c14-9-3-4-10(8(6-9)7-15)16-13(20)17-5-1-2-11(17)12(18)19/h3-4,6,11H,1-2,5H2,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeyDXLRFPYUMWONLY-NSHDSACASA-N
MW338.16 g/mol
LogP2.40
Rot. Bonds2

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

(2S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 82703835) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is (2S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID82703835
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name(2S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1cc(Br)ccc1NC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H12BrN3O3/c14-9-3-4-10(8(6-9)7-15)16-13(20)17-5-1-2-11(17)12(18)19/h3-4,6,11H,1-2,5H2,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeyDXLRFPYUMWONLY-NSHDSACASA-N
XLogP2.40
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82698088
(2R)-1-[(3,4-dicyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107792036
(2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 62105065
(2S)-1-[(3-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 62316004
1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61191507
1-[(2-chloro-4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 107809313
1-(2-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 79723645
(2S)-1-[(5-bromo-2-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107799794
(2R)-1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922849
4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906656
(2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 154461815
2-[(4-bromo-2-cyanophenyl)carbamoyl-cyclopropylamino]acetic acid
CID 82704502

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 82703835) is (2S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid is N#Cc1cc(Br)ccc1NC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DXLRFPYUMWONLY-NSHDSACASA-N. The full InChI is InChI=1S/C13H12BrN3O3/c14-9-3-4-10(8(6-9)7-15)16-13(20)17-5-1-2-11(17)12(18)19/h3-4,6,11H,1-2,5H2,(H,16,20)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 338.16 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 82703835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).