tert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate

C25H38ClNO4 — CID 123934696

IUPACtert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate
SMILESCC(C)CC1C(Cc2ccc(Cl)cc2)CCCC(NC(=O)OC(C)(C)C)C(=O)OC1C
InChIInChI=1S/C25H38ClNO4/c1-16(2)14-21-17(3)30-23(28)22(27-24(29)31-25(4,5)6)9-7-8-19(21)15-18-10-12-20(26)13-11-18/h10-13,16-17,19,21-22H,7-9,14-15H2,1-6H3,(H,27,29)
InChIKeyRYFPJHHSNCXFFY-UHFFFAOYSA-N
MW452.04 g/mol
LogP6.17
Rot. Bonds5

About tert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate

tert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate (PubChem CID 123934696) has the molecular formula C25H38ClNO4 and a molecular weight of 452.04 g/mol. Its IUPAC name is tert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate
PubChem CID123934696
Molecular FormulaC25H38ClNO4
Molecular Weight452.04 g/mol
Exact Mass451.25
IUPAC Nametert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate
SMILESCC(C)CC1C(Cc2ccc(Cl)cc2)CCCC(NC(=O)OC(C)(C)C)C(=O)OC1C
InChIInChI=1S/C25H38ClNO4/c1-16(2)14-21-17(3)30-23(28)22(27-24(29)31-25(4,5)6)9-7-8-19(21)15-18-10-12-20(26)13-11-18/h10-13,16-17,19,21-22H,7-9,14-15H2,1-6H3,(H,27,29)
InChIKeyRYFPJHHSNCXFFY-UHFFFAOYSA-N
XLogP6.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.04
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate 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

tert-butyl N-[(3S,7R,8R,9S)-7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate
CID 118501804
tert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate
CID 118501798
tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate
CID 118501822
tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate
CID 118501808
tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate
CID 123800014
tert-butyl N-[(3S)-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate;toluene
CID 144957272
tert-butyl N-[(3S,7S,8S,9S)-8-benzyl-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamate
CID 118199379
tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate
CID 123731761
tert-butyl N-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate
CID 123743553
tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxyoxonan-3-yl)carbamate
CID 123955351
N-[(3S,7R,8R,9S)-8-benzyl-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 118501749
tert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate
CID 123139665

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate (CID 123934696) is tert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate is CC(C)CC1C(Cc2ccc(Cl)cc2)CCCC(NC(=O)OC(C)(C)C)C(=O)OC1C.
What is the InChIKey of tert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate?
The InChIKey is RYFPJHHSNCXFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClNO4/c1-16(2)14-21-17(3)30-23(28)22(27-24(29)31-25(4,5)6)9-7-8-19(21)15-18-10-12-20(26)13-11-18/h10-13,16-17,19,21-22H,7-9,14-15H2,1-6H3,(H,27,29).
What are the key properties of tert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate?
tert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate has a molecular weight of 452.04 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate is sourced from PubChem (CID 123934696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).