(3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid

C18H25NO4 — CID 97156084

IUPAC(3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCCN(C(=O)CCc2cccc(OC)c2)C1
InChIInChI=1S/C18H25NO4/c1-3-18(17(21)22)10-5-11-19(13-18)16(20)9-8-14-6-4-7-15(12-14)23-2/h4,6-7,12H,3,5,8-11,13H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyMAARQVDLQWRRGG-SFHVURJKSA-N
MW319.40 g/mol
LogP2.73
Rot. Bonds6

About (3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid

(3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid (PubChem CID 97156084) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid
PubChem CID97156084
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCCN(C(=O)CCc2cccc(OC)c2)C1
InChIInChI=1S/C18H25NO4/c1-3-18(17(21)22)10-5-11-19(13-18)16(20)9-8-14-6-4-7-15(12-14)23-2/h4,6-7,12H,3,5,8-11,13H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyMAARQVDLQWRRGG-SFHVURJKSA-N
XLogP2.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(3-aminophenyl)propanoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 115341444
1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 70735997
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
3-(3-methoxyphenyl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one
CID 112534338
1-[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 167762493
1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 63134622
3-(3-methoxyphenyl)-1-(1,3-oxazinan-3-yl)propan-1-one
CID 110739650
3-ethyl-1-(3-thiophen-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 63134703
1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-one
CID 112536109
N-[(3-methoxyphenyl)methyl]-1-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperidine-3-carboxamide
CID 53117074

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid (CID 97156084) is (3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid is CC[C@]1(C(=O)O)CCCN(C(=O)CCc2cccc(OC)c2)C1.
What is the InChIKey of (3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is MAARQVDLQWRRGG-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-18(17(21)22)10-5-11-19(13-18)16(20)9-8-14-6-4-7-15(12-14)23-2/h4,6-7,12H,3,5,8-11,13H2,1-2H3,(H,21,22)/t18-/m0/s1.
What are the key properties of (3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid?
(3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97156084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).