tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate

C16H20ClF2N5O3 — CID 139305617

IUPACtert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CON)c1ccc(Cl)c(-c2ncnn2C(F)F)c1
InChIInChI=1S/C16H20ClF2N5O3/c1-16(2,3)27-15(25)23-12(7-26-20)9-4-5-11(17)10(6-9)13-21-8-22-24(13)14(18)19/h4-6,8,12,14H,7,20H2,1-3H3,(H,23,25)/t12-/m1/s1
InChIKeyJMGZWJKGXMWHTJ-GFCCVEGCSA-N
MW403.82 g/mol
LogP3.45
Rot. Bonds6

About tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate

tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate (PubChem CID 139305617) has the molecular formula C16H20ClF2N5O3 and a molecular weight of 403.82 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate
PubChem CID139305617
Molecular FormulaC16H20ClF2N5O3
Molecular Weight403.82 g/mol
Exact Mass403.12
IUPAC Nametert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CON)c1ccc(Cl)c(-c2ncnn2C(F)F)c1
InChIInChI=1S/C16H20ClF2N5O3/c1-16(2,3)27-15(25)23-12(7-26-20)9-4-5-11(17)10(6-9)13-21-8-22-24(13)14(18)19/h4-6,8,12,14H,7,20H2,1-3H3,(H,23,25)/t12-/m1/s1
InChIKeyJMGZWJKGXMWHTJ-GFCCVEGCSA-N
XLogP3.45
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 138551901
tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
tert-butyl N-[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate
CID 139304802
tert-butyl N-[1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-hydroxyethyl]carbamate
CID 175023333
tert-butyl N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropyloxycarbonylamino)ethyl]carbamate
CID 162572946
[2-(3-carbamoyl-4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3,3-difluoroazetidine-1-carboxylate
CID 138552473
tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate
CID 138733170
tert-butyl N-[(1S)-1-(2-chloro-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 125497690
tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate
CID 125498304
tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate
CID 125041772
tert-butyl N-[(1S)-1-(2-fluoro-4-pyridinyl)-3-methylbutyl]carbamate
CID 146165264
[(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-chloro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
CID 162037724

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate (CID 139305617) is tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CON)c1ccc(Cl)c(-c2ncnn2C(F)F)c1.
What is the InChIKey of tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate?
The InChIKey is JMGZWJKGXMWHTJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20ClF2N5O3/c1-16(2,3)27-15(25)23-12(7-26-20)9-4-5-11(17)10(6-9)13-21-8-22-24(13)14(18)19/h4-6,8,12,14H,7,20H2,1-3H3,(H,23,25)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate?
tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate has a molecular weight of 403.82 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 139305617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).