tert-butyl N-[(2S)-1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

C24H36ClN3O4 — CID 86636696

IUPACtert-butyl N-[(2S)-1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCC(C)C[C@@H](C(=O)N1CCC(=NOCc2cccc(Cl)c2)CC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H36ClN3O4/c1-17(2)14-21(27(6)23(30)32-24(3,4)5)22(29)28-12-10-20(11-13-28)26-31-16-18-8-7-9-19(25)15-18/h7-9,15,17,21H,10-14,16H2,1-6H3/t21-/m0/s1
InChIKeyIQCIBGSYAPQDNR-NRFANRHFSA-N
MW466.02 g/mol
LogP5.12
Rot. Bonds7

About tert-butyl N-[(2S)-1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 86636696) has the molecular formula C24H36ClN3O4 and a molecular weight of 466.02 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
PubChem CID86636696
Molecular FormulaC24H36ClN3O4
Molecular Weight466.02 g/mol
Exact Mass465.24
IUPAC Nametert-butyl N-[(2S)-1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCC(C)C[C@@H](C(=O)N1CCC(=NOCc2cccc(Cl)c2)CC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H36ClN3O4/c1-17(2)14-21(27(6)23(30)32-24(3,4)5)22(29)28-12-10-20(11-13-28)26-31-16-18-8-7-9-19(25)15-18/h7-9,15,17,21H,10-14,16H2,1-6H3/t21-/m0/s1
InChIKeyIQCIBGSYAPQDNR-NRFANRHFSA-N
XLogP5.12
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.02
LogP ≤ 55.12
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 86636696) is tert-butyl N-[(2S)-1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is CC(C)C[C@@H](C(=O)N1CCC(=NOCc2cccc(Cl)c2)CC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The InChIKey is IQCIBGSYAPQDNR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H36ClN3O4/c1-17(2)14-21(27(6)23(30)32-24(3,4)5)22(29)28-12-10-20(11-13-28)26-31-16-18-8-7-9-19(25)15-18/h7-9,15,17,21H,10-14,16H2,1-6H3/t21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 466.02 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 86636696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).