tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate

C17H22ClF3N2O2 — CID 125498304

IUPACtert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CN1CCC1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H22ClF3N2O2/c1-16(2,3)25-15(24)22-14(10-23-7-4-8-23)11-5-6-13(18)12(9-11)17(19,20)21/h5-6,9,14H,4,7-8,10H2,1-3H3,(H,22,24)/t14-/m1/s1
InChIKeyYZOAAIPXRUZDCR-CQSZACIVSA-N
MW378.82 g/mol
LogP4.63
Rot. Bonds4

About tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate

tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate (PubChem CID 125498304) has the molecular formula C17H22ClF3N2O2 and a molecular weight of 378.82 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate
PubChem CID125498304
Molecular FormulaC17H22ClF3N2O2
Molecular Weight378.82 g/mol
Exact Mass378.13
IUPAC Nametert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CN1CCC1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H22ClF3N2O2/c1-16(2,3)25-15(24)22-14(10-23-7-4-8-23)11-5-6-13(18)12(9-11)17(19,20)21/h5-6,9,14H,4,7-8,10H2,1-3H3,(H,22,24)/t14-/m1/s1
InChIKeyYZOAAIPXRUZDCR-CQSZACIVSA-N
XLogP4.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
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tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate
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tert-butyl N-[(1S)-1-(2-chloro-5-fluorophenyl)-2-hydroxyethyl]carbamate
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3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate (CID 125498304) is tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CN1CCC1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate?
The InChIKey is YZOAAIPXRUZDCR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22ClF3N2O2/c1-16(2,3)25-15(24)22-14(10-23-7-4-8-23)11-5-6-13(18)12(9-11)17(19,20)21/h5-6,9,14H,4,7-8,10H2,1-3H3,(H,22,24)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate?
tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate has a molecular weight of 378.82 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 125498304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).