tert-butyl N-[(1R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;methane

C39H42Cl4N2O6 — CID 162245572

IUPACtert-butyl N-[(1R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)NC(C(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1.CC(C)(C)OC(=O)N[C@@H](C(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/2C19H19Cl2NO3.CH4/c2*1-19(2,3)25-18(24)22-16(12-7-9-14(20)10-8-12)17(23)13-5-4-6-15(21)11-13;/h2*4-11,16H,1-3H3,(H,22,24);1H4/t16-;;/m1../s1
InChIKeyZXHCPLMKDFVYKY-GGMCWBHBSA-N
MW776.59 g/mol
LogP11.52
Rot. Bonds8

About tert-butyl N-[(1R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;methane

tert-butyl N-[(1R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;methane (PubChem CID 162245572) has the molecular formula C39H42Cl4N2O6 and a molecular weight of 776.59 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;methane.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;methane
PubChem CID162245572
Molecular FormulaC39H42Cl4N2O6
Molecular Weight776.59 g/mol
Exact Mass774.18
IUPAC Nametert-butyl N-[(1R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)NC(C(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1.CC(C)(C)OC(=O)N[C@@H](C(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/2C19H19Cl2NO3.CH4/c2*1-19(2,3)25-18(24)22-16(12-7-9-14(20)10-8-12)17(23)13-5-4-6-15(21)11-13;/h2*4-11,16H,1-3H3,(H,22,24);1H4/t16-;;/m1../s1
InChIKeyZXHCPLMKDFVYKY-GGMCWBHBSA-N
XLogP11.52
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.59
LogP ≤ 511.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;methane with MolForge

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Related Compounds

(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate
CID 89490745
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-(methylamino)ethyl]carbamate
CID 139315043
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
tert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate
CID 163242383
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]carbamate
CID 102169131
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate
CID 11242589
(2S,3S)-3-(3-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7176486
tert-butyl N-[1-(4-chlorophenyl)-2-(3-oxocyclopenten-1-yl)prop-2-enyl]carbamate
CID 154707568
tert-butyl N-[1-(4-chloro-2-fluorophenyl)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
CID 123612353

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;methane?
The IUPAC name of tert-butyl N-[(1R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;methane (CID 162245572) is tert-butyl N-[(1R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;methane.
What is the SMILES notation for tert-butyl N-[(1R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;methane?
The canonical SMILES for tert-butyl N-[(1R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;methane is C.CC(C)(C)OC(=O)NC(C(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1.CC(C)(C)OC(=O)N[C@@H](C(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[(1R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;methane?
The InChIKey is ZXHCPLMKDFVYKY-GGMCWBHBSA-N. The full InChI is InChI=1S/2C19H19Cl2NO3.CH4/c2*1-19(2,3)25-18(24)22-16(12-7-9-14(20)10-8-12)17(23)13-5-4-6-15(21)11-13;/h2*4-11,16H,1-3H3,(H,22,24);1H4/t16-;;/m1../s1.
What are the key properties of tert-butyl N-[(1R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;methane?
tert-butyl N-[(1R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;methane has a molecular weight of 776.59 g/mol, XLogP of 11.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;methane is sourced from PubChem (CID 162245572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).