tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate

C16H19F3N2O4 — CID 170833023

IUPACtert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O4/c1-15(2,3)25-14(24)21-8-12(22)13(23)10-4-9(7-20)5-11(6-10)16(17,18)19/h4-6,12-13,22-23H,8H2,1-3H3,(H,21,24)
InChIKeyLXBRODUSWRKQAY-UHFFFAOYSA-N
MW360.33 g/mol
LogP2.50
Rot. Bonds4

About tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate (PubChem CID 170833023) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
PubChem CID170833023
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Nametert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O4/c1-15(2,3)25-14(24)21-8-12(22)13(23)10-4-9(7-20)5-11(6-10)16(17,18)19/h4-6,12-13,22-23H,8H2,1-3H3,(H,21,24)
InChIKeyLXBRODUSWRKQAY-UHFFFAOYSA-N
XLogP2.50
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid
CID 170833058
tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832172
tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate
CID 170832479
3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
CID 171901873
tert-butyl N-[3-(2-chloro-5-cyano-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170832083
tert-butyl N-[2,3-dihydroxy-3-[3-methyl-4-(trifluoromethyl)phenyl]propyl]carbamate
CID 170832625
tert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832168
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658
3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile
CID 177130256
tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885751
tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832751

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate (CID 170833023) is tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1cc(C#N)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
The InChIKey is LXBRODUSWRKQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4/c1-15(2,3)25-14(24)21-8-12(22)13(23)10-4-9(7-20)5-11(6-10)16(17,18)19/h4-6,12-13,22-23H,8H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate has a molecular weight of 360.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170833023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).