tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-hydroxypropan-2-yl]carbamate

C20H23ClFNO3 — CID 68867931

IUPACtert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)Cc1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C20H23ClFNO3/c1-20(2,3)26-19(25)23-16(12-24)10-13-4-6-14(7-5-13)15-8-9-18(22)17(21)11-15/h4-9,11,16,24H,10,12H2,1-3H3,(H,23,25)
InChIKeyLQOOOYFEKPJQEO-UHFFFAOYSA-N
MW379.86 g/mol
LogP4.57
Rot. Bonds5

About tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-hydroxypropan-2-yl]carbamate (PubChem CID 68867931) has the molecular formula C20H23ClFNO3 and a molecular weight of 379.86 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-hydroxypropan-2-yl]carbamate
PubChem CID68867931
Molecular FormulaC20H23ClFNO3
Molecular Weight379.86 g/mol
Exact Mass379.14
IUPAC Nametert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)Cc1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C20H23ClFNO3/c1-20(2,3)26-19(25)23-16(12-24)10-13-4-6-14(7-5-13)15-8-9-18(22)17(21)11-15/h4-9,11,16,24H,10,12H2,1-3H3,(H,23,25)
InChIKeyLQOOOYFEKPJQEO-UHFFFAOYSA-N
XLogP4.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.86
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-Dimethylethyl N-[(1R)-1-(hydroxymethyl)-2,2-diphenylethyl]carbamate
CID 20055630
Carbamic acid, N-((1R)-2-(1,1'-biphenyl)-4-YL-1-(hydroxymethyl)ethyl)-, 1,1-dimethylethyl ester
CID 71511817
N-[(2R)-1-[4-(3,5-dichlorophenyl)phenyl]-3-hydroxypropan-2-yl]but-3-enamide
CID 155540884
N-[(2S)-1-[4-(3,5-dichlorophenyl)phenyl]-3-hydroxypropan-2-yl]but-3-enamide
CID 155561925
tert-butyl N-(3-hydroxy-1,1-diphenylpropan-2-yl)carbamate
CID 4066083
(S)-tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate
CID 16213633
tert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate
CID 22261756
[1-(3-Chlorophenyl)-1-hydroxy-3-[4-(2,2,3,3,3-pentafluoropropyl)phenyl]propan-2-yl]carbamic acid
CID 22262290
tert-butyl N-[(2R,3R)-4-[(3-chlorophenyl)methylamino]-1,1-difluoro-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 56649322
tert-butyl N-[(2S,3S,5R)-6-(2-fluorophenyl)-3-hydroxy-5-methyl-1-phenylhexan-2-yl]carbamate
CID 57050667
(2R)-tert-Butoxycarbonylamino-3-(3'-chloro-4'-fluoro-biphenyl-4-yl)-propionic acid
CID 57354270
Tert-butyl (2S,3S,E)-1-hydroxy-3-(4-(trifluoromethyl)phenyl)hex-4-en-2-ylcarbamate
CID 57633996

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-hydroxypropan-2-yl]carbamate (CID 68867931) is tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CO)Cc1ccc(-c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-hydroxypropan-2-yl]carbamate?
The InChIKey is LQOOOYFEKPJQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFNO3/c1-20(2,3)26-19(25)23-16(12-24)10-13-4-6-14(7-5-13)15-8-9-18(22)17(21)11-15/h4-9,11,16,24H,10,12H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-hydroxypropan-2-yl]carbamate has a molecular weight of 379.86 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 68867931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).