tert-butyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate

C14H20FNO3 — CID 27281789

IUPACtert-butyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCO)c1cccc(F)c1
InChIInChI=1S/C14H20FNO3/c1-14(2,3)19-13(18)16-12(7-8-17)10-5-4-6-11(15)9-10/h4-6,9,12,17H,7-8H2,1-3H3,(H,16,18)/t12-/m0/s1
InChIKeyLCOYRNJYKWKOHA-LBPRGKRZSA-N
MW269.32 g/mol
LogP2.77
Rot. Bonds4

About tert-butyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate

tert-butyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate (PubChem CID 27281789) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate
PubChem CID27281789
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Nametert-butyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCO)c1cccc(F)c1
InChIInChI=1S/C14H20FNO3/c1-14(2,3)19-13(18)16-12(7-8-17)10-5-4-6-11(15)9-10/h4-6,9,12,17H,7-8H2,1-3H3,(H,16,18)/t12-/m0/s1
InChIKeyLCOYRNJYKWKOHA-LBPRGKRZSA-N
XLogP2.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate (CID 27281789) is tert-butyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCO)c1cccc(F)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate?
The InChIKey is LCOYRNJYKWKOHA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-14(2,3)19-13(18)16-12(7-8-17)10-5-4-6-11(15)9-10/h4-6,9,12,17H,7-8H2,1-3H3,(H,16,18)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate?
tert-butyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate has a molecular weight of 269.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(3-fluorophenyl)-3-hydroxypropyl]carbamate is sourced from PubChem (CID 27281789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).