tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate

C19H21Cl2NO3 — CID 89490745

IUPACtert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(Cl)cc1)[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C19H21Cl2NO3/c1-19(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/h4-11,16-17,23H,1-3H3,(H,22,24)/t16-,17+/m0/s1
InChIKeyDAFWDDNFFLFOEF-DLBZAZTESA-N
MW382.29 g/mol
LogP5.29
Rot. Bonds4

About tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate

tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate (PubChem CID 89490745) has the molecular formula C19H21Cl2NO3 and a molecular weight of 382.29 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate
PubChem CID89490745
Molecular FormulaC19H21Cl2NO3
Molecular Weight382.29 g/mol
Exact Mass381.09
IUPAC Nametert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(Cl)cc1)[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C19H21Cl2NO3/c1-19(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/h4-11,16-17,23H,1-3H3,(H,22,24)/t16-,17+/m0/s1
InChIKeyDAFWDDNFFLFOEF-DLBZAZTESA-N
XLogP5.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.29
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(4-chloro-2-fluorophenyl)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
CID 123612353
tert-butyl 3-bromo-4-[[(1R,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]-4-oxobutanoate
CID 90341891
(2S,3S)-3-(3-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7176486
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-(methylamino)ethyl]carbamate
CID 139315043
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]carbamate
CID 102169131
tert-butyl N-[(1R,2S)-2-amino-1-(4-chlorophenyl)-2-(3-methoxyphenyl)ethyl]carbamate
CID 118548096
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
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
tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate
CID 83924561
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate
CID 46201420
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate (CID 89490745) is tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccc(Cl)cc1)[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate?
The InChIKey is DAFWDDNFFLFOEF-DLBZAZTESA-N. The full InChI is InChI=1S/C19H21Cl2NO3/c1-19(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/h4-11,16-17,23H,1-3H3,(H,22,24)/t16-,17+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate?
tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate has a molecular weight of 382.29 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 89490745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).