tert-butyl N-[3-(2,6-dichloro-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate

C14H18Cl2FNO4 — CID 170831929

IUPACtert-butyl N-[3-(2,6-dichloro-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C14H18Cl2FNO4/c1-14(2,3)22-13(21)18-6-10(19)12(20)11-8(15)4-7(17)5-9(11)16/h4-5,10,12,19-20H,6H2,1-3H3,(H,18,21)
InChIKeyBWJZFPSYHYNZNT-UHFFFAOYSA-N
MW354.21 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl N-[3-(2,6-dichloro-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(2,6-dichloro-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170831929) has the molecular formula C14H18Cl2FNO4 and a molecular weight of 354.21 g/mol. Its IUPAC name is tert-butyl N-[3-(2,6-dichloro-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,6-dichloro-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170831929
Molecular FormulaC14H18Cl2FNO4
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC Nametert-butyl N-[3-(2,6-dichloro-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C14H18Cl2FNO4/c1-14(2,3)22-13(21)18-6-10(19)12(20)11-8(15)4-7(17)5-9(11)16/h4-5,10,12,19-20H,6H2,1-3H3,(H,18,21)
InChIKeyBWJZFPSYHYNZNT-UHFFFAOYSA-N
XLogP3.05
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,6-dichloro-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,6-dichloro-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate (CID 170831929) is tert-butyl N-[3-(2,6-dichloro-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,6-dichloro-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,6-dichloro-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1c(Cl)cc(F)cc1Cl.
What is the InChIKey of tert-butyl N-[3-(2,6-dichloro-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is BWJZFPSYHYNZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2FNO4/c1-14(2,3)22-13(21)18-6-10(19)12(20)11-8(15)4-7(17)5-9(11)16/h4-5,10,12,19-20H,6H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[3-(2,6-dichloro-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(2,6-dichloro-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 354.21 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,6-dichloro-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170831929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).