1-[(3-bromophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid

C14H17BrN2O3 — CID 63136091

IUPAC1-[(3-bromophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)Nc2cccc(Br)c2)C1
InChIInChI=1S/C14H17BrN2O3/c1-14(12(18)19)6-3-7-17(9-14)13(20)16-11-5-2-4-10(15)8-11/h2,4-5,8H,3,6-7,9H2,1H3,(H,16,20)(H,18,19)
InChIKeyBPWPIGISWCBRAE-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.17
Rot. Bonds2

About 1-[(3-bromophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid

1-[(3-bromophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 63136091) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-[(3-bromophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID63136091
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-[(3-bromophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)Nc2cccc(Br)c2)C1
InChIInChI=1S/C14H17BrN2O3/c1-14(12(18)19)6-3-7-17(9-14)13(20)16-11-5-2-4-10(15)8-11/h2,4-5,8H,3,6-7,9H2,1H3,(H,16,20)(H,18,19)
InChIKeyBPWPIGISWCBRAE-UHFFFAOYSA-N
XLogP3.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 63133748
3-methyl-1-[(4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 63137931
1-[(2,6-difluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63135920
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
1-[(2,5-dimethylphenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63135826
3-methyl-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074906
1-[(2,4-difluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63137889
3-methyl-3-phenyl-N-(3-phenylphenyl)piperidine-1-carboxamide
CID 44555474
(3S)-3-N-benzyl-1-N-(3-fluorophenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 95088103
1-[2-(3-bromoanilino)-2-oxoethyl]-4-methylpiperidine-4-carboxylic acid
CID 63124915
3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078258
N-(3-acetylphenyl)-3-methoxy-3-methylpiperidine-1-carboxamide
CID 107394432

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid (CID 63136091) is 1-[(3-bromophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)Nc2cccc(Br)c2)C1.
What is the InChIKey of 1-[(3-bromophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is BPWPIGISWCBRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-14(12(18)19)6-3-7-17(9-14)13(20)16-11-5-2-4-10(15)8-11/h2,4-5,8H,3,6-7,9H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(3-bromophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid?
1-[(3-bromophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 341.21 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63136091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).