tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate

C14H18F3NO4 — CID 170831934

IUPACtert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1c(F)cc(F)cc1F
InChIInChI=1S/C14H18F3NO4/c1-14(2,3)22-13(21)18-6-10(19)12(20)11-8(16)4-7(15)5-9(11)17/h4-5,10,12,19-20H,6H2,1-3H3,(H,18,21)
InChIKeyTYRXHUXJNPTPBS-UHFFFAOYSA-N
MW321.30 g/mol
LogP2.02
Rot. Bonds4

About tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate

tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate (PubChem CID 170831934) has the molecular formula C14H18F3NO4 and a molecular weight of 321.30 g/mol. Its IUPAC name is tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate
PubChem CID170831934
Molecular FormulaC14H18F3NO4
Molecular Weight321.30 g/mol
Exact Mass321.12
IUPAC Nametert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1c(F)cc(F)cc1F
InChIInChI=1S/C14H18F3NO4/c1-14(2,3)22-13(21)18-6-10(19)12(20)11-8(16)4-7(15)5-9(11)17/h4-5,10,12,19-20H,6H2,1-3H3,(H,18,21)
InChIKeyTYRXHUXJNPTPBS-UHFFFAOYSA-N
XLogP2.02
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(4-chloro-2,6-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833329
tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831686
tert-butyl N-[4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884674
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658
tert-butyl N-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832462
tert-butyl N-[3-(2,6-diethyl-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832631
tert-butyl N-[3-(4-amino-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832195
2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid
CID 170832396
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid
CID 170832654
tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832186
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate (CID 170831934) is tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1c(F)cc(F)cc1F.
What is the InChIKey of tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate?
The InChIKey is TYRXHUXJNPTPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO4/c1-14(2,3)22-13(21)18-6-10(19)12(20)11-8(16)4-7(15)5-9(11)17/h4-5,10,12,19-20H,6H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate?
tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate has a molecular weight of 321.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate is sourced from PubChem (CID 170831934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).