ethyl (3S)-1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperidine-3-carboxylate

C21H30N2O3 — CID 2327071

IUPACethyl (3S)-1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperidine-3-carboxylate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)N2CCC[C@H](C(=O)OCC)C2)c1
InChIInChI=1S/C21H30N2O3/c1-6-26-19(24)17-10-8-12-23(14-17)20(25)22-21(4,5)18-11-7-9-16(13-18)15(2)3/h7,9,11,13,17H,2,6,8,10,12,14H2,1,3-5H3,(H,22,25)/t17-/m0/s1
InChIKeyCJDLJLOXXZMZON-KRWDZBQOSA-N
MW358.48 g/mol
LogP3.94
Rot. Bonds5

About ethyl (3S)-1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperidine-3-carboxylate (PubChem CID 2327071) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperidine-3-carboxylate
PubChem CID2327071
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Nameethyl (3S)-1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperidine-3-carboxylate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)N2CCC[C@H](C(=O)OCC)C2)c1
InChIInChI=1S/C21H30N2O3/c1-6-26-19(24)17-10-8-12-23(14-17)20(25)22-21(4,5)18-11-7-9-16(13-18)15(2)3/h7,9,11,13,17H,2,6,8,10,12,14H2,1,3-5H3,(H,22,25)/t17-/m0/s1
InChIKeyCJDLJLOXXZMZON-KRWDZBQOSA-N
XLogP3.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (3S)-1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]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

3-methyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperidine-1-carboxamide
CID 2892125
4-cycloheptyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperazine-1-carboxamide
CID 3857182
4-cyano-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperidine-1-carboxamide
CID 110314986
4-benzoyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperazine-1-carboxamide
CID 110364709
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate
CID 110823502
ethyl 1-[(2-tert-butyl-4-methylphenoxy)methylcarbamoyl]piperidine-3-carboxylate
CID 108877627
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate
CID 71086529
4-[2-(2,6-diethylanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide
CID 5005899
ethyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 44759797
ethyl (3S)-1-[(3-ethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51664598

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperidine-3-carboxylate (CID 2327071) is ethyl (3S)-1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperidine-3-carboxylate is C=C(C)c1cccc(C(C)(C)NC(=O)N2CCC[C@H](C(=O)OCC)C2)c1.
What is the InChIKey of ethyl (3S)-1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperidine-3-carboxylate?
The InChIKey is CJDLJLOXXZMZON-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-6-26-19(24)17-10-8-12-23(14-17)20(25)22-21(4,5)18-11-7-9-16(13-18)15(2)3/h7,9,11,13,17H,2,6,8,10,12,14H2,1,3-5H3,(H,22,25)/t17-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperidine-3-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 2327071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).