tert-butyl 4-[(3S)-6-oxo-6-phenylhex-1-en-3-yl]piperidine-1-carboxylate

C22H31NO3 — CID 162413923

IUPACtert-butyl 4-[(3S)-6-oxo-6-phenylhex-1-en-3-yl]piperidine-1-carboxylate
SMILESC=C[C@H](CCC(=O)c1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H31NO3/c1-5-17(11-12-20(24)19-9-7-6-8-10-19)18-13-15-23(16-14-18)21(25)26-22(2,3)4/h5-10,17-18H,1,11-16H2,2-4H3/t17-/m1/s1
InChIKeyPWOMJKRRPPPTOJ-QGZVFWFLSA-N
MW357.49 g/mol
LogP5.10
Rot. Bonds6

About tert-butyl 4-[(3S)-6-oxo-6-phenylhex-1-en-3-yl]piperidine-1-carboxylate

tert-butyl 4-[(3S)-6-oxo-6-phenylhex-1-en-3-yl]piperidine-1-carboxylate (PubChem CID 162413923) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-6-oxo-6-phenylhex-1-en-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-6-oxo-6-phenylhex-1-en-3-yl]piperidine-1-carboxylate
PubChem CID162413923
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Nametert-butyl 4-[(3S)-6-oxo-6-phenylhex-1-en-3-yl]piperidine-1-carboxylate
SMILESC=C[C@H](CCC(=O)c1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H31NO3/c1-5-17(11-12-20(24)19-9-7-6-8-10-19)18-13-15-23(16-14-18)21(25)26-22(2,3)4/h5-10,17-18H,1,11-16H2,2-4H3/t17-/m1/s1
InChIKeyPWOMJKRRPPPTOJ-QGZVFWFLSA-N
XLogP5.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(3S)-6-oxo-6-phenylhex-1-en-3-yl]piperidine-1-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

Tolperisone
CID 5511
Melperone
CID 15387
Eperisone
CID 3236
Tolperisone Hydrochloride
CID 92965
Eperisone Hydrochloride
CID 123698
1-Phenyl-5-(piperidin-1-yl)pentan-1-one
CID 262634
4-(4-Butylpiperidin-1-yl)-1-(2-methylphenyl)butan-1-one
CID 9948320
tert-butyl 4-[(benzoylamino)methyl]tetrahydro-1(2H)-pyridinecarboxylate
CID 2810470
1-[3-((S)-1-Propyl-piperidin-3-yl)-phenyl]-ethanone
CID 10377227
Lobelanine
CID 442647
1-Propanone, 3,3'-(1,4-piperazinediyl)bis(2-methyl-1-phenyl-
CID 97802
1,2-Diphenyl-3-(1-piperidinyl)-1-propanone
CID 89341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-6-oxo-6-phenylhex-1-en-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3S)-6-oxo-6-phenylhex-1-en-3-yl]piperidine-1-carboxylate (CID 162413923) is tert-butyl 4-[(3S)-6-oxo-6-phenylhex-1-en-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S)-6-oxo-6-phenylhex-1-en-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S)-6-oxo-6-phenylhex-1-en-3-yl]piperidine-1-carboxylate is C=C[C@H](CCC(=O)c1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3S)-6-oxo-6-phenylhex-1-en-3-yl]piperidine-1-carboxylate?
The InChIKey is PWOMJKRRPPPTOJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H31NO3/c1-5-17(11-12-20(24)19-9-7-6-8-10-19)18-13-15-23(16-14-18)21(25)26-22(2,3)4/h5-10,17-18H,1,11-16H2,2-4H3/t17-/m1/s1.
What are the key properties of tert-butyl 4-[(3S)-6-oxo-6-phenylhex-1-en-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[(3S)-6-oxo-6-phenylhex-1-en-3-yl]piperidine-1-carboxylate has a molecular weight of 357.49 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-6-oxo-6-phenylhex-1-en-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 162413923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).