tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate

C16H22F2N2O2 — CID 125497588

IUPACtert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CN1CCC1)c1ccc(F)cc1F
InChIInChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)19-14(10-20-7-4-8-20)12-6-5-11(17)9-13(12)18/h5-6,9,14H,4,7-8,10H2,1-3H3,(H,19,21)/t14-/m1/s1
InChIKeyBREJISARZBLROV-CQSZACIVSA-N
MW312.36 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate

tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate (PubChem CID 125497588) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate
PubChem CID125497588
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Nametert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CN1CCC1)c1ccc(F)cc1F
InChIInChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)19-14(10-20-7-4-8-20)12-6-5-11(17)9-13(12)18/h5-6,9,14H,4,7-8,10H2,1-3H3,(H,19,21)/t14-/m1/s1
InChIKeyBREJISARZBLROV-CQSZACIVSA-N
XLogP3.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(2,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7015494
tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride
CID 76853764
tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate
CID 58180376
tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate
CID 125498304
tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(4-propan-2-yloxyphenyl)ethyl]carbamate
CID 125497734
tert-butyl N-[(1S)-1-(2-chloro-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 125497690
methyl 2-[4-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]acetate
CID 111916316
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trifluorophenyl)propanoic acid
CID 138111201
tert-butyl N-[1-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate
CID 76792948
tert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
CID 170764863
tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate
CID 9225218

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate (CID 125497588) is tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CN1CCC1)c1ccc(F)cc1F.
What is the InChIKey of tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate?
The InChIKey is BREJISARZBLROV-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)19-14(10-20-7-4-8-20)12-6-5-11(17)9-13(12)18/h5-6,9,14H,4,7-8,10H2,1-3H3,(H,19,21)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate?
tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate has a molecular weight of 312.36 g/mol, XLogP of 3.24, 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-(2,4-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 125497588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).