3-[(3R)-1-[(3S)-3-(2-bromophenyl)butanoyl]piperidin-3-yl]propanoic acid

C18H24BrNO3 — CID 97338913

IUPAC3-[(3R)-1-[(3S)-3-(2-bromophenyl)butanoyl]piperidin-3-yl]propanoic acid
SMILESC[C@@H](CC(=O)N1CCC[C@H](CCC(=O)O)C1)c1ccccc1Br
InChIInChI=1S/C18H24BrNO3/c1-13(15-6-2-3-7-16(15)19)11-17(21)20-10-4-5-14(12-20)8-9-18(22)23/h2-3,6-7,13-14H,4-5,8-12H2,1H3,(H,22,23)/t13-,14+/m0/s1
InChIKeySLPKPKACCHVCMK-UONOGXRCSA-N
MW382.30 g/mol
LogP4.05
Rot. Bonds6

About 3-[(3R)-1-[(3S)-3-(2-bromophenyl)butanoyl]piperidin-3-yl]propanoic acid

3-[(3R)-1-[(3S)-3-(2-bromophenyl)butanoyl]piperidin-3-yl]propanoic acid (PubChem CID 97338913) has the molecular formula C18H24BrNO3 and a molecular weight of 382.30 g/mol. Its IUPAC name is 3-[(3R)-1-[(3S)-3-(2-bromophenyl)butanoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[(3S)-3-(2-bromophenyl)butanoyl]piperidin-3-yl]propanoic acid
PubChem CID97338913
Molecular FormulaC18H24BrNO3
Molecular Weight382.30 g/mol
Exact Mass381.09
IUPAC Name3-[(3R)-1-[(3S)-3-(2-bromophenyl)butanoyl]piperidin-3-yl]propanoic acid
SMILESC[C@@H](CC(=O)N1CCC[C@H](CCC(=O)O)C1)c1ccccc1Br
InChIInChI=1S/C18H24BrNO3/c1-13(15-6-2-3-7-16(15)19)11-17(21)20-10-4-5-14(12-20)8-9-18(22)23/h2-3,6-7,13-14H,4-5,8-12H2,1H3,(H,22,23)/t13-,14+/m0/s1
InChIKeySLPKPKACCHVCMK-UONOGXRCSA-N
XLogP4.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(3R)-1-[(3S)-3-(2-bromophenyl)butanoyl]piperidin-3-yl]propanoic acid with MolForge

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Related Compounds

(3R)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromophenyl)butan-1-one
CID 124592419
3-[(3R)-1-[2-(1-methylindol-3-yl)acetyl]piperidin-3-yl]propanoic acid
CID 124697845
3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid
CID 124700081
3-[(3R)-1-[(2R)-2-thiophen-2-ylpropanoyl]piperidin-3-yl]propanoic acid
CID 124689811
3-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124685255
3-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65071978
3-[(3R)-1-[(3S)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 124682090
3-[1-[2-[(2-ethoxybenzoyl)amino]acetyl]piperidin-3-yl]propanoic acid
CID 120536602
3-[1-(3-amino-2-methylpropanoyl)piperidin-3-yl]propanoic acid
CID 62669121
3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 124686233
3-[(3R)-1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]propanoic acid
CID 124701646
3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124686051

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[(3S)-3-(2-bromophenyl)butanoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R)-1-[(3S)-3-(2-bromophenyl)butanoyl]piperidin-3-yl]propanoic acid (CID 97338913) is 3-[(3R)-1-[(3S)-3-(2-bromophenyl)butanoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-1-[(3S)-3-(2-bromophenyl)butanoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-1-[(3S)-3-(2-bromophenyl)butanoyl]piperidin-3-yl]propanoic acid is C[C@@H](CC(=O)N1CCC[C@H](CCC(=O)O)C1)c1ccccc1Br.
What is the InChIKey of 3-[(3R)-1-[(3S)-3-(2-bromophenyl)butanoyl]piperidin-3-yl]propanoic acid?
The InChIKey is SLPKPKACCHVCMK-UONOGXRCSA-N. The full InChI is InChI=1S/C18H24BrNO3/c1-13(15-6-2-3-7-16(15)19)11-17(21)20-10-4-5-14(12-20)8-9-18(22)23/h2-3,6-7,13-14H,4-5,8-12H2,1H3,(H,22,23)/t13-,14+/m0/s1.
What are the key properties of 3-[(3R)-1-[(3S)-3-(2-bromophenyl)butanoyl]piperidin-3-yl]propanoic acid?
3-[(3R)-1-[(3S)-3-(2-bromophenyl)butanoyl]piperidin-3-yl]propanoic acid has a molecular weight of 382.30 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[(3S)-3-(2-bromophenyl)butanoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 97338913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).