tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate

C16H20ClF2N5O3 — CID 139304803

IUPACtert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CON)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C16H20ClF2N5O3/c1-16(2,3)27-15(25)23-11(7-26-20)9-4-5-10(17)12(6-9)24-14(13(18)19)21-8-22-24/h4-6,8,11,13H,7,20H2,1-3H3,(H,23,25)/t11-/m1/s1
InChIKeyUEHULKHOXWGIMI-LLVKDONJSA-N
MW403.82 g/mol
LogP3.31
Rot. Bonds6

About tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate

tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate (PubChem CID 139304803) 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-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate
PubChem CID139304803
Molecular FormulaC16H20ClF2N5O3
Molecular Weight403.82 g/mol
Exact Mass403.12
IUPAC Nametert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CON)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C16H20ClF2N5O3/c1-16(2,3)27-15(25)23-11(7-26-20)9-4-5-10(17)12(6-9)24-14(13(18)19)21-8-22-24/h4-6,8,11,13H,7,20H2,1-3H3,(H,23,25)/t11-/m1/s1
InChIKeyUEHULKHOXWGIMI-LLVKDONJSA-N
XLogP3.31
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 ≤ 53.31
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-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 138551982
[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
CID 138544880
[2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoropropan-2-yl)carbamate
CID 138544881
[(1S)-2-amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid
CID 138544907
[2-Amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid
CID 138544909
[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid
CID 138544943
[1-[4-Chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid
CID 138544946
(4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138544955
4-[4-Chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138544956
[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid
CID 138544959
(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol
CID 138544960
[2-Azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid
CID 138544961

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate (CID 139304803) is tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CON)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.
What is the InChIKey of tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate?
The InChIKey is UEHULKHOXWGIMI-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20ClF2N5O3/c1-16(2,3)27-15(25)23-11(7-26-20)9-4-5-10(17)12(6-9)24-14(13(18)19)21-8-22-24/h4-6,8,11,13H,7,20H2,1-3H3,(H,23,25)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate?
tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate has a molecular weight of 403.82 g/mol, XLogP of 3.31, 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-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 139304803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).