tert-butyl N-[1-[4-[(3-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

C24H36ClN3O4 — CID 91074198

IUPACtert-butyl N-[1-[4-[(3-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCC(C)CC(C(=O)N1CC=C(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/h7-10,15,17,21,26H,11-14,16H2,1-6H3
InChIKeyNJXPUDNTJYPFTB-UHFFFAOYSA-N
MW466.02 g/mol
LogP4.76
Rot. Bonds8

About tert-butyl N-[1-[4-[(3-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[4-[(3-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 91074198) has the molecular formula C24H36ClN3O4 and a molecular weight of 466.02 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(3-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(3-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
PubChem CID91074198
Molecular FormulaC24H36ClN3O4
Molecular Weight466.02 g/mol
Exact Mass465.24
IUPAC Nametert-butyl N-[1-[4-[(3-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCC(C)CC(C(=O)N1CC=C(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/h7-10,15,17,21,26H,11-14,16H2,1-6H3
InChIKeyNJXPUDNTJYPFTB-UHFFFAOYSA-N
XLogP4.76
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.02
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]-N-[(2-chlorophenyl)methoxycarbonyl]carbamate
CID 54404300
tert-butyl 4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 57181196
{(S)-1-[4-(3-chlorobenzyloxyimino)piperidine-1-carbonyl]-3-methylbutyl}methylcarbamic acid tert-butyl ester
CID 86636696
tert-butyl N-[(2S)-2-[4-[(3-chlorophenyl)methoxyimino]piperidine-1-carbonyl]-4-methylpentyl]carbamate
CID 87661635
tert-butyl N-methyl-N-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamate
CID 91144364
(2S)-1-[4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-2-(methylamino)pentan-1-one
CID 91279195
(2S)-1-[4-[(3-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-2-(methylamino)pentan-1-one
CID 91483326
methyl-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamic acid
CID 91613200
(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[methoxy(methyl)amino]-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 156857979
(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 156858054
(3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 166748739
(3-chlorophenyl)methyl N-[3-cyclohexyl-1-[[1-[methoxy(methyl)amino]-5-[methyl(pentyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 166748743

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(3-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[4-[(3-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 91074198) is tert-butyl N-[1-[4-[(3-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(3-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(3-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is CC(C)CC(C(=O)N1CC=C(NOCc2cccc(Cl)c2)CC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[4-[(3-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The InChIKey is NJXPUDNTJYPFTB-UHFFFAOYSA-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/h7-10,15,17,21,26H,11-14,16H2,1-6H3.
What are the key properties of tert-butyl N-[1-[4-[(3-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[4-[(3-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 466.02 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(3-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 91074198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).