(3S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]piperidine-3-carboxylic acid

C14H14BrN3O3 — CID 82698088

IUPAC(3S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESN#Cc1cc(Br)ccc1NC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C14H14BrN3O3/c15-11-3-4-12(10(6-11)7-16)17-14(21)18-5-1-2-9(8-18)13(19)20/h3-4,6,9H,1-2,5,8H2,(H,17,21)(H,19,20)/t9-/m0/s1
InChIKeyIPFHURAVELHZQR-VIFPVBQESA-N
MW352.19 g/mol
LogP2.65
Rot. Bonds2

About (3S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]piperidine-3-carboxylic acid

(3S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 82698088) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is (3S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID82698088
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name(3S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESN#Cc1cc(Br)ccc1NC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C14H14BrN3O3/c15-11-3-4-12(10(6-11)7-16)17-14(21)18-5-1-2-9(8-18)13(19)20/h3-4,6,9H,1-2,5,8H2,(H,17,21)(H,19,20)/t9-/m0/s1
InChIKeyIPFHURAVELHZQR-VIFPVBQESA-N
XLogP2.65
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,5-dibromophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 61468314
(2S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 82703835
1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82015860
1-[(2-bromo-4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318584
1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 82017015
(3R)-1-[(2,4,6-tribromophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81127096
(3R)-1-[(2,4-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120293
N-(2-cyano-4-fluorophenyl)pyrrolidine-1-carboxamide
CID 78839911
1-[(3-cyano-5-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122080157
1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318320
1-(5-bromo-2-cyanophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122070287
(3R)-1-[(2,4,5-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121037

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]piperidine-3-carboxylic acid (CID 82698088) is (3S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]piperidine-3-carboxylic acid is N#Cc1cc(Br)ccc1NC(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is IPFHURAVELHZQR-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14BrN3O3/c15-11-3-4-12(10(6-11)7-16)17-14(21)18-5-1-2-9(8-18)13(19)20/h3-4,6,9H,1-2,5,8H2,(H,17,21)(H,19,20)/t9-/m0/s1.
What are the key properties of (3S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]piperidine-3-carboxylic acid?
(3S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 352.19 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 82698088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).