3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid

C19H27NO3 — CID 120536676

IUPAC3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid
SMILESCc1cc(C)cc(CCC(=O)N2CCCC(CCC(=O)O)C2)c1
InChIInChI=1S/C19H27NO3/c1-14-10-15(2)12-17(11-14)5-7-18(21)20-9-3-4-16(13-20)6-8-19(22)23/h10-12,16H,3-9,13H2,1-2H3,(H,22,23)
InChIKeyJEHJTJCQLDKKFF-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.34
Rot. Bonds6

About 3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid

3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid (PubChem CID 120536676) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid
PubChem CID120536676
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid
SMILESCc1cc(C)cc(CCC(=O)N2CCCC(CCC(=O)O)C2)c1
InChIInChI=1S/C19H27NO3/c1-14-10-15(2)12-17(11-14)5-7-18(21)20-9-3-4-16(13-20)6-8-19(22)23/h10-12,16H,3-9,13H2,1-2H3,(H,22,23)
InChIKeyJEHJTJCQLDKKFF-UHFFFAOYSA-N
XLogP3.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 124686233
1-[3-(2-chloroethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 63395665
3-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-3-yl]propanoic acid
CID 120689666
1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 80660782
3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid
CID 97338880
3-(4-aminophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 107209704
3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124686051
3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124701583
3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid
CID 124697931
3-[(3R)-1-pent-4-enoylpiperidin-3-yl]propanoic acid
CID 94547371
3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid
CID 124700081
3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 97161540

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid (CID 120536676) is 3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid is Cc1cc(C)cc(CCC(=O)N2CCCC(CCC(=O)O)C2)c1.
What is the InChIKey of 3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid?
The InChIKey is JEHJTJCQLDKKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-14-10-15(2)12-17(11-14)5-7-18(21)20-9-3-4-16(13-20)6-8-19(22)23/h10-12,16H,3-9,13H2,1-2H3,(H,22,23).
What are the key properties of 3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid?
3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid has a molecular weight of 317.43 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 120536676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).