tert-butyl N-[3-(2-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate

C14H19ClFNO4 — CID 170831683

IUPACtert-butyl N-[3-(2-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cccc(F)c1Cl
InChIInChI=1S/C14H19ClFNO4/c1-14(2,3)21-13(20)17-7-10(18)12(19)8-5-4-6-9(16)11(8)15/h4-6,10,12,18-19H,7H2,1-3H3,(H,17,20)
InChIKeyRBOIGKKTUAZCEN-UHFFFAOYSA-N
MW319.76 g/mol
LogP2.40
Rot. Bonds4

About tert-butyl N-[3-(2-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(2-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170831683) has the molecular formula C14H19ClFNO4 and a molecular weight of 319.76 g/mol. Its IUPAC name is tert-butyl N-[3-(2-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170831683
Molecular FormulaC14H19ClFNO4
Molecular Weight319.76 g/mol
Exact Mass319.10
IUPAC Nametert-butyl N-[3-(2-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cccc(F)c1Cl
InChIInChI=1S/C14H19ClFNO4/c1-14(2,3)21-13(20)17-7-10(18)12(19)8-5-4-6-9(16)11(8)15/h4-6,10,12,18-19H,7H2,1-3H3,(H,17,20)
InChIKeyRBOIGKKTUAZCEN-UHFFFAOYSA-N
XLogP2.40
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 52.40
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-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate (CID 170831683) is tert-butyl N-[3-(2-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1cccc(F)c1Cl.
What is the InChIKey of tert-butyl N-[3-(2-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is RBOIGKKTUAZCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO4/c1-14(2,3)21-13(20)17-7-10(18)12(19)8-5-4-6-9(16)11(8)15/h4-6,10,12,18-19H,7H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl N-[3-(2-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(2-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 319.76 g/mol, XLogP of 2.40, 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-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170831683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).