ethyl (3S)-1-[2-(4-methanimidoylphenyl)-2-oxoethyl]piperidine-3-carboxylate

C17H22N2O3 — CID 146992022

IUPACethyl (3S)-1-[2-(4-methanimidoylphenyl)-2-oxoethyl]piperidine-3-carboxylate
SMILES[H]/N=C/c1ccc(C(=O)CN2CCC[C@H](C(=O)OCC)C2)cc1
InChIInChI=1S/C17H22N2O3/c1-2-22-17(21)15-4-3-9-19(11-15)12-16(20)14-7-5-13(10-18)6-8-14/h5-8,10,15,18H,2-4,9,11-12H2,1H3/b18-10+/t15-/m0/s1
InChIKeyAQJKIJSSBMWKPQ-ZNBBLSJYSA-N
MW302.37 g/mol
LogP2.14
Rot. Bonds6

About ethyl (3S)-1-[2-(4-methanimidoylphenyl)-2-oxoethyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-(4-methanimidoylphenyl)-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 146992022) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(4-methanimidoylphenyl)-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(4-methanimidoylphenyl)-2-oxoethyl]piperidine-3-carboxylate
PubChem CID146992022
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nameethyl (3S)-1-[2-(4-methanimidoylphenyl)-2-oxoethyl]piperidine-3-carboxylate
SMILES[H]/N=C/c1ccc(C(=O)CN2CCC[C@H](C(=O)OCC)C2)cc1
InChIInChI=1S/C17H22N2O3/c1-2-22-17(21)15-4-3-9-19(11-15)12-16(20)14-7-5-13(10-18)6-8-14/h5-8,10,15,18H,2-4,9,11-12H2,1H3/b18-10+/t15-/m0/s1
InChIKeyAQJKIJSSBMWKPQ-ZNBBLSJYSA-N
XLogP2.14
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl (3S)-1-[2-(4-methanimidoylphenyl)-2-oxoethyl]piperidine-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

ethyl 1-[2-oxo-2-(1,2,3,4-tetrahydroquinolin-6-yl)ethyl]piperidine-3-carboxylate
CID 82256294
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetic acid
CID 52903753
ethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate
CID 44827929
ethyl (3S)-1-[2-(4-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533005
methyl 1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate
CID 53421319
ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate
CID 115538052
ethyl (3S)-1-[2-(2-benzoylhydrazinyl)-2-oxoethyl]piperidine-3-carboxylate
CID 8531872
ethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate
CID 7187794
methyl (3S)-2-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 124776376
methyl (3S)-2-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 124776377
methyl (3R)-2-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 52537618
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(4-methanimidoylphenyl)-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(4-methanimidoylphenyl)-2-oxoethyl]piperidine-3-carboxylate (CID 146992022) is ethyl (3S)-1-[2-(4-methanimidoylphenyl)-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(4-methanimidoylphenyl)-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(4-methanimidoylphenyl)-2-oxoethyl]piperidine-3-carboxylate is [H]/N=C/c1ccc(C(=O)CN2CCC[C@H](C(=O)OCC)C2)cc1.
What is the InChIKey of ethyl (3S)-1-[2-(4-methanimidoylphenyl)-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is AQJKIJSSBMWKPQ-ZNBBLSJYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-2-22-17(21)15-4-3-9-19(11-15)12-16(20)14-7-5-13(10-18)6-8-14/h5-8,10,15,18H,2-4,9,11-12H2,1H3/b18-10+/t15-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(4-methanimidoylphenyl)-2-oxoethyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-(4-methanimidoylphenyl)-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-(4-methanimidoylphenyl)-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 146992022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).