tert-butyl N-[(1S)-3-(2-hydroxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamate

C17H23F3N2O4 — CID 66807333

IUPACtert-butyl N-[(1S)-3-(2-hydroxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)NCCO)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H23F3N2O4/c1-16(2,3)26-15(25)22-13(10-14(24)21-8-9-23)11-6-4-5-7-12(11)17(18,19)20/h4-7,13,23H,8-10H2,1-3H3,(H,21,24)(H,22,25)/t13-/m0/s1
InChIKeyPIDMREAPTVDKGD-ZDUSSCGKSA-N
MW376.38 g/mol
LogP2.77
Rot. Bonds6

About tert-butyl N-[(1S)-3-(2-hydroxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamate

tert-butyl N-[(1S)-3-(2-hydroxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamate (PubChem CID 66807333) has the molecular formula C17H23F3N2O4 and a molecular weight of 376.38 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-(2-hydroxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-(2-hydroxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamate
PubChem CID66807333
Molecular FormulaC17H23F3N2O4
Molecular Weight376.38 g/mol
Exact Mass376.16
IUPAC Nametert-butyl N-[(1S)-3-(2-hydroxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)NCCO)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H23F3N2O4/c1-16(2,3)26-15(25)22-13(10-14(24)21-8-9-23)11-6-4-5-7-12(11)17(18,19)20/h4-7,13,23H,8-10H2,1-3H3,(H,21,24)(H,22,25)/t13-/m0/s1
InChIKeyPIDMREAPTVDKGD-ZDUSSCGKSA-N
XLogP2.77
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 24903485
methyl (3S)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 166849279
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630853
tert-butyl N-[1-[2-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 140747337
tert-butyl N-[(1R)-1-(2-bromophenyl)-2-hydroxyethyl]carbamate
CID 151826390
methyl (3S)-3-(2-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174934082
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 91623691
(3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 167716256
tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate
CID 52908303
N-(3-aminopropyl)-3-[2-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119408524

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-(2-hydroxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-(2-hydroxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamate (CID 66807333) is tert-butyl N-[(1S)-3-(2-hydroxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-(2-hydroxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-(2-hydroxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(=O)NCCO)c1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[(1S)-3-(2-hydroxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamate?
The InChIKey is PIDMREAPTVDKGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23F3N2O4/c1-16(2,3)26-15(25)22-13(10-14(24)21-8-9-23)11-6-4-5-7-12(11)17(18,19)20/h4-7,13,23H,8-10H2,1-3H3,(H,21,24)(H,22,25)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-(2-hydroxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamate?
tert-butyl N-[(1S)-3-(2-hydroxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamate has a molecular weight of 376.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-(2-hydroxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamate is sourced from PubChem (CID 66807333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).