tert-butyl N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]carbamate

C14H19ClFNO3 — CID 123206111

IUPACtert-butyl N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCO)c1cccc(Cl)c1F
InChIInChI=1S/C14H19ClFNO3/c1-14(2,3)20-13(19)17-11(7-8-18)9-5-4-6-10(15)12(9)16/h4-6,11,18H,7-8H2,1-3H3,(H,17,19)/t11-/m1/s1
InChIKeyYGQSTCDNXFCSMZ-LLVKDONJSA-N
MW303.76 g/mol
LogP3.43
Rot. Bonds4

About tert-butyl N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]carbamate

tert-butyl N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]carbamate (PubChem CID 123206111) has the molecular formula C14H19ClFNO3 and a molecular weight of 303.76 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]carbamate
PubChem CID123206111
Molecular FormulaC14H19ClFNO3
Molecular Weight303.76 g/mol
Exact Mass303.10
IUPAC Nametert-butyl N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCO)c1cccc(Cl)c1F
InChIInChI=1S/C14H19ClFNO3/c1-14(2,3)20-13(19)17-11(7-8-18)9-5-4-6-10(15)12(9)16/h4-6,11,18H,7-8H2,1-3H3,(H,17,19)/t11-/m1/s1
InChIKeyYGQSTCDNXFCSMZ-LLVKDONJSA-N
XLogP3.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]carbamate (CID 123206111) is tert-butyl N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]carbamate is CC(C)(C)OC(=O)N[C@H](CCO)c1cccc(Cl)c1F.
What is the InChIKey of tert-butyl N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]carbamate?
The InChIKey is YGQSTCDNXFCSMZ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19ClFNO3/c1-14(2,3)20-13(19)17-11(7-8-18)9-5-4-6-10(15)12(9)16/h4-6,11,18H,7-8H2,1-3H3,(H,17,19)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]carbamate?
tert-butyl N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]carbamate has a molecular weight of 303.76 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]carbamate is sourced from PubChem (CID 123206111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).