(3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid

C17H21BrN2O4 — CID 120514247

IUPAC(3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid
SMILESCC(=O)NC(CC(=O)N1CCC[C@H](C(=O)O)C1)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrN2O4/c1-11(21)19-15(12-4-6-14(18)7-5-12)9-16(22)20-8-2-3-13(10-20)17(23)24/h4-7,13,15H,2-3,8-10H2,1H3,(H,19,21)(H,23,24)/t13-,15?/m0/s1
InChIKeyIRMWGBOONYAERI-CFMCSPIPSA-N
MW397.27 g/mol
LogP2.34
Rot. Bonds5

About (3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid

(3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid (PubChem CID 120514247) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is (3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid
PubChem CID120514247
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Name(3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid
SMILESCC(=O)NC(CC(=O)N1CCC[C@H](C(=O)O)C1)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrN2O4/c1-11(21)19-15(12-4-6-14(18)7-5-12)9-16(22)20-8-2-3-13(10-20)17(23)24/h4-7,13,15H,2-3,8-10H2,1H3,(H,19,21)(H,23,24)/t13-,15?/m0/s1
InChIKeyIRMWGBOONYAERI-CFMCSPIPSA-N
XLogP2.34
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid
CID 124682101
N-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
CID 119398231
(2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119371259
N-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide
CID 124611964
N-[1-(4-bromophenyl)-3-(3-methylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 119580068
N-[1-(4-chlorophenyl)-3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]acetamide
CID 119491794
N-[1-(4-bromophenyl)-3-oxo-3-piperazin-1-ylpropyl]acetamide;hydrochloride
CID 119403227
(3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid
CID 120514149
1-[3-acetamido-3-(4-chlorophenyl)propanoyl]-N-butylpiperidine-3-carboxamide
CID 49407372
N-[(1S)-3-oxo-1-phenyl-3-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propyl]acetamide
CID 36940029
1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 119167632
(3R)-1-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124682319

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid (CID 120514247) is (3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid is CC(=O)NC(CC(=O)N1CCC[C@H](C(=O)O)C1)c1ccc(Br)cc1.
What is the InChIKey of (3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is IRMWGBOONYAERI-CFMCSPIPSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-11(21)19-15(12-4-6-14(18)7-5-12)9-16(22)20-8-2-3-13(10-20)17(23)24/h4-7,13,15H,2-3,8-10H2,1H3,(H,19,21)(H,23,24)/t13-,15?/m0/s1.
What are the key properties of (3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid?
(3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 397.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 120514247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).