tert-butyl N-[(3S)-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate;toluene

C28H38ClNO4 — CID 144957272

IUPACtert-butyl N-[(3S)-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate;toluene
SMILESCC1CC(Cc2ccc(Cl)cc2)CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O1.Cc1ccccc1
InChIInChI=1S/C21H30ClNO4.C7H8/c1-14-12-16(13-15-8-10-17(22)11-9-15)6-5-7-18(19(24)26-14)23-20(25)27-21(2,3)4;1-7-5-3-2-4-6-7/h8-11,14,16,18H,5-7,12-13H2,1-4H3,(H,23,25);2-6H,1H3/t14?,16?,18-;/m0./s1
InChIKeyCPXQGXGYVMWSOJ-YYPRXAOCSA-N
MW488.07 g/mol
LogP6.89
Rot. Bonds3

About tert-butyl N-[(3S)-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate;toluene

tert-butyl N-[(3S)-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate;toluene (PubChem CID 144957272) has the molecular formula C28H38ClNO4 and a molecular weight of 488.07 g/mol. Its IUPAC name is tert-butyl N-[(3S)-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate;toluene.

Molecular Properties

Compound Nametert-butyl N-[(3S)-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate;toluene
PubChem CID144957272
Molecular FormulaC28H38ClNO4
Molecular Weight488.07 g/mol
Exact Mass487.25
IUPAC Nametert-butyl N-[(3S)-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate;toluene
SMILESCC1CC(Cc2ccc(Cl)cc2)CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O1.Cc1ccccc1
InChIInChI=1S/C21H30ClNO4.C7H8/c1-14-12-16(13-15-8-10-17(22)11-9-15)6-5-7-18(19(24)26-14)23-20(25)27-21(2,3)4;1-7-5-3-2-4-6-7/h8-11,14,16,18H,5-7,12-13H2,1-4H3,(H,23,25);2-6H,1H3/t14?,16?,18-;/m0./s1
InChIKeyCPXQGXGYVMWSOJ-YYPRXAOCSA-N
XLogP6.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.07
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3S)-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate;toluene with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate
CID 145114959
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-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate
CID 123934696
tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate
CID 118501808
tert-butyl N-[(3S,7S,8S,9S)-8-benzyl-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamate
CID 118199379
tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate
CID 123800014
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-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate
CID 123731761
tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate
CID 121460470
tert-butyl N-[(3S)-9-methyl-7-[(4-methylphenyl)methyl]-2-oxo-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;phenol
CID 144822106
tert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate
CID 123139665
tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol
CID 145346526

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate;toluene?
The IUPAC name of tert-butyl N-[(3S)-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate;toluene (CID 144957272) is tert-butyl N-[(3S)-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate;toluene.
What is the SMILES notation for tert-butyl N-[(3S)-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate;toluene?
The canonical SMILES for tert-butyl N-[(3S)-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate;toluene is CC1CC(Cc2ccc(Cl)cc2)CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O1.Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(3S)-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate;toluene?
The InChIKey is CPXQGXGYVMWSOJ-YYPRXAOCSA-N. The full InChI is InChI=1S/C21H30ClNO4.C7H8/c1-14-12-16(13-15-8-10-17(22)11-9-15)6-5-7-18(19(24)26-14)23-20(25)27-21(2,3)4;1-7-5-3-2-4-6-7/h8-11,14,16,18H,5-7,12-13H2,1-4H3,(H,23,25);2-6H,1H3/t14?,16?,18-;/m0./s1.
What are the key properties of tert-butyl N-[(3S)-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate;toluene?
tert-butyl N-[(3S)-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate;toluene has a molecular weight of 488.07 g/mol, XLogP of 6.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate;toluene is sourced from PubChem (CID 144957272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).