ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate

C18H25NO3 — CID 3273147

IUPACethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(CC)c2ccccc2)C1
InChIInChI=1S/C18H25NO3/c1-3-16(14-9-6-5-7-10-14)17(20)19-12-8-11-15(13-19)18(21)22-4-2/h5-7,9-10,15-16H,3-4,8,11-13H2,1-2H3
InChIKeyBTVNYNOTJHDXSS-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.98
Rot. Bonds5

About ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate

ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate (PubChem CID 3273147) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
PubChem CID3273147
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nameethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(CC)c2ccccc2)C1
InChIInChI=1S/C18H25NO3/c1-3-16(14-9-6-5-7-10-14)17(20)19-12-8-11-15(13-19)18(21)22-4-2/h5-7,9-10,15-16H,3-4,8,11-13H2,1-2H3
InChIKeyBTVNYNOTJHDXSS-UHFFFAOYSA-N
XLogP2.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(2-amino-2-phenylacetyl)piperidine-3-carboxylate
CID 76892741
(3R)-1-(2-phenylbutanoyl)piperidine-3-carboxylic acid
CID 81119213
ethyl (3R)-1-[(2R)-2-phenyl-2-pyrazol-1-ylacetyl]piperidine-3-carboxylate
CID 95383565
ethyl 1-[(2S)-2-aminobutanoyl]piperidine-3-carboxylate
CID 79025048
1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride
CID 119595885
ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993561
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl 1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylate
CID 61149152
1-(3-amino-2-phenylpropanoyl)piperidine-3-carboxylic acid
CID 62877152
ethyl 1-[(2R)-2-aminopropanoyl]piperidine-3-carboxylate;hydrochloride
CID 120872698
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate (CID 3273147) is ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C(CC)c2ccccc2)C1.
What is the InChIKey of ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate?
The InChIKey is BTVNYNOTJHDXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-3-16(14-9-6-5-7-10-14)17(20)19-12-8-11-15(13-19)18(21)22-4-2/h5-7,9-10,15-16H,3-4,8,11-13H2,1-2H3.
What are the key properties of ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate?
ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate is sourced from PubChem (CID 3273147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).