tert-butyl N-[(2S)-2-[4-[(3-chlorophenyl)methoxyimino]piperidine-1-carbonyl]-4-methylpentyl]carbamate

C24H36ClN3O4 — CID 87661635

IUPACtert-butyl N-[(2S)-2-[4-[(3-chlorophenyl)methoxyimino]piperidine-1-carbonyl]-4-methylpentyl]carbamate
SMILESCC(C)C[C@@H](CNC(=O)OC(C)(C)C)C(=O)N1CCC(=NOCc2cccc(Cl)c2)CC1
InChIInChI=1S/C24H36ClN3O4/c1-17(2)13-19(15-26-23(30)32-24(3,4)5)22(29)28-11-9-21(10-12-28)27-31-16-18-7-6-8-20(25)14-18/h6-8,14,17,19H,9-13,15-16H2,1-5H3,(H,26,30)/t19-/m0/s1
InChIKeyIAQJJAMOXHOYKM-IBGZPJMESA-N
MW466.02 g/mol
LogP5.02
Rot. Bonds8

About tert-butyl N-[(2S)-2-[4-[(3-chlorophenyl)methoxyimino]piperidine-1-carbonyl]-4-methylpentyl]carbamate

tert-butyl N-[(2S)-2-[4-[(3-chlorophenyl)methoxyimino]piperidine-1-carbonyl]-4-methylpentyl]carbamate (PubChem CID 87661635) has the molecular formula C24H36ClN3O4 and a molecular weight of 466.02 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[4-[(3-chlorophenyl)methoxyimino]piperidine-1-carbonyl]-4-methylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[4-[(3-chlorophenyl)methoxyimino]piperidine-1-carbonyl]-4-methylpentyl]carbamate
PubChem CID87661635
Molecular FormulaC24H36ClN3O4
Molecular Weight466.02 g/mol
Exact Mass465.24
IUPAC Nametert-butyl N-[(2S)-2-[4-[(3-chlorophenyl)methoxyimino]piperidine-1-carbonyl]-4-methylpentyl]carbamate
SMILESCC(C)C[C@@H](CNC(=O)OC(C)(C)C)C(=O)N1CCC(=NOCc2cccc(Cl)c2)CC1
InChIInChI=1S/C24H36ClN3O4/c1-17(2)13-19(15-26-23(30)32-24(3,4)5)22(29)28-11-9-21(10-12-28)27-31-16-18-7-6-8-20(25)14-18/h6-8,14,17,19H,9-13,15-16H2,1-5H3,(H,26,30)/t19-/m0/s1
InChIKeyIAQJJAMOXHOYKM-IBGZPJMESA-N
XLogP5.02
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.02
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-2-[4-[(3-chlorophenyl)methoxyimino]piperidine-1-carbonyl]-4-methylpentyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[4-[(3-chlorophenyl)methoxyimino]piperidine-1-carbonyl]-4-methylpentyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[4-[(3-chlorophenyl)methoxyimino]piperidine-1-carbonyl]-4-methylpentyl]carbamate (CID 87661635) is tert-butyl N-[(2S)-2-[4-[(3-chlorophenyl)methoxyimino]piperidine-1-carbonyl]-4-methylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[4-[(3-chlorophenyl)methoxyimino]piperidine-1-carbonyl]-4-methylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[4-[(3-chlorophenyl)methoxyimino]piperidine-1-carbonyl]-4-methylpentyl]carbamate is CC(C)C[C@@H](CNC(=O)OC(C)(C)C)C(=O)N1CCC(=NOCc2cccc(Cl)c2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-2-[4-[(3-chlorophenyl)methoxyimino]piperidine-1-carbonyl]-4-methylpentyl]carbamate?
The InChIKey is IAQJJAMOXHOYKM-IBGZPJMESA-N. The full InChI is InChI=1S/C24H36ClN3O4/c1-17(2)13-19(15-26-23(30)32-24(3,4)5)22(29)28-11-9-21(10-12-28)27-31-16-18-7-6-8-20(25)14-18/h6-8,14,17,19H,9-13,15-16H2,1-5H3,(H,26,30)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[4-[(3-chlorophenyl)methoxyimino]piperidine-1-carbonyl]-4-methylpentyl]carbamate?
tert-butyl N-[(2S)-2-[4-[(3-chlorophenyl)methoxyimino]piperidine-1-carbonyl]-4-methylpentyl]carbamate has a molecular weight of 466.02 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[4-[(3-chlorophenyl)methoxyimino]piperidine-1-carbonyl]-4-methylpentyl]carbamate is sourced from PubChem (CID 87661635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).