1-[1-(3-bromoanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid

C16H21BrN2O3 — CID 122121558

IUPAC1-[1-(3-bromoanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(C)C(=O)Nc2cccc(Br)c2)C1
InChIInChI=1S/C16H21BrN2O3/c1-10-6-12(16(21)22)9-19(8-10)11(2)15(20)18-14-5-3-4-13(17)7-14/h3-5,7,10-12H,6,8-9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyFLZDPFISTVDFGE-UHFFFAOYSA-N
MW369.26 g/mol
LogP2.82
Rot. Bonds4

About 1-[1-(3-bromoanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid

1-[1-(3-bromoanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122121558) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is 1-[1-(3-bromoanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-bromoanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122121558
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name1-[1-(3-bromoanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(C)C(=O)Nc2cccc(Br)c2)C1
InChIInChI=1S/C16H21BrN2O3/c1-10-6-12(16(21)22)9-19(8-10)11(2)15(20)18-14-5-3-4-13(17)7-14/h3-5,7,10-12H,6,8-9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyFLZDPFISTVDFGE-UHFFFAOYSA-N
XLogP2.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(3-bromophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430772
(2S)-N-(3-bromophenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430774
(2R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-phenylpropanamide
CID 100844501
N-(3-chlorophenyl)-2-(3,5-dimethylpiperidin-1-yl)propanamide
CID 18083488
5-methyl-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylic acid
CID 122121679
1-[1-[4-(difluoromethoxy)anilino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
CID 122121672
N-(3-cyanophenyl)-2-(3,5-dimethylpiperidin-1-yl)propanamide
CID 18083490
1-[1-(2-acetylanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
CID 122121543
N-(3,4-difluorophenyl)-2-(3,5-dimethylpiperidin-1-yl)propanamide
CID 24506608
1-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
CID 122121551
1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904283
(2S)-N-(2,6-difluorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430854

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromoanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3-bromoanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid (CID 122121558) is 1-[1-(3-bromoanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3-bromoanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3-bromoanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(C)C(=O)Nc2cccc(Br)c2)C1.
What is the InChIKey of 1-[1-(3-bromoanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is FLZDPFISTVDFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-10-6-12(16(21)22)9-19(8-10)11(2)15(20)18-14-5-3-4-13(17)7-14/h3-5,7,10-12H,6,8-9H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 1-[1-(3-bromoanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid?
1-[1-(3-bromoanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 369.26 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromoanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122121558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).