ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate

C18H29NO3 — CID 142959894

IUPACethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate
SMILESCC.CC.COC(=O)C1CN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C14H17NO3.2C2H6/c1-18-14(17)12-10-15(8-7-13(12)16)9-11-5-3-2-4-6-11;2*1-2/h2-6,12H,7-10H2,1H3;2*1-2H3
InChIKeyRDRFCMHCMSKXLS-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.30
Rot. Bonds3

About ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate

ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate (PubChem CID 142959894) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate
PubChem CID142959894
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Nameethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate
SMILESCC.CC.COC(=O)C1CN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C14H17NO3.2C2H6/c1-18-14(17)12-10-15(8-7-13(12)16)9-11-5-3-2-4-6-11;2*1-2/h2-6,12H,7-10H2,1H3;2*1-2H3
InChIKeyRDRFCMHCMSKXLS-UHFFFAOYSA-N
XLogP3.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate
CID 56771989
methyl 4-oxo-1-(3-phenylpropyl)piperidine-3-carboxylate
CID 56687128
methyl (3S)-1-benzyl-4-iminopiperidine-3-carboxylate
CID 6931364
methyl 1-[(3,4-diethoxyphenyl)methyl]-4-oxopiperidine-3-carboxylate
CID 56771997
methyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate
CID 42013947
1-benzyl-3-methylpiperidin-4-one
CID 560965
methyl 1-[2-(2-benzyl-1,4-dioxan-2-yl)ethyl]-4-oxopiperidine-3-carboxylate
CID 57306380
1-benzyl-4-oxopiperidine-3-carbaldehyde
CID 88586790
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
(3R)-1-benzyl-3-bromopiperidin-4-one
CID 92975934
1-benzyl-3-phenylmethoxypiperidin-4-one
CID 15096753

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate?
The IUPAC name of ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate (CID 142959894) is ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate?
The canonical SMILES for ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate is CC.CC.COC(=O)C1CN(Cc2ccccc2)CCC1=O.
What is the InChIKey of ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate?
The InChIKey is RDRFCMHCMSKXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3.2C2H6/c1-18-14(17)12-10-15(8-7-13(12)16)9-11-5-3-2-4-6-11;2*1-2/h2-6,12H,7-10H2,1H3;2*1-2H3.
What are the key properties of ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate?
ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate has a molecular weight of 307.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 142959894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).