benzyl N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]carbamate

C16H16FNO3 — CID 135066300

IUPACbenzyl N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]carbamate
SMILESO=C(N[C@H](CO)c1ccc(F)cc1)OCc1ccccc1
InChIInChI=1S/C16H16FNO3/c17-14-8-6-13(7-9-14)15(10-19)18-16(20)21-11-12-4-2-1-3-5-12/h1-9,15,19H,10-11H2,(H,18,20)/t15-/m1/s1
InChIKeyZVLDUBZZEIKDBA-OAHLLOKOSA-N
MW289.31 g/mol
LogP2.79
Rot. Bonds5

About benzyl N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]carbamate

benzyl N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]carbamate (PubChem CID 135066300) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is benzyl N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]carbamate
PubChem CID135066300
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Namebenzyl N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]carbamate
SMILESO=C(N[C@H](CO)c1ccc(F)cc1)OCc1ccccc1
InChIInChI=1S/C16H16FNO3/c17-14-8-6-13(7-9-14)15(10-19)18-16(20)21-11-12-4-2-1-3-5-12/h1-9,15,19H,10-11H2,(H,18,20)/t15-/m1/s1
InChIKeyZVLDUBZZEIKDBA-OAHLLOKOSA-N
XLogP2.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]carbamate (CID 135066300) is benzyl N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]carbamate is O=C(N[C@H](CO)c1ccc(F)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]carbamate?
The InChIKey is ZVLDUBZZEIKDBA-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16FNO3/c17-14-8-6-13(7-9-14)15(10-19)18-16(20)21-11-12-4-2-1-3-5-12/h1-9,15,19H,10-11H2,(H,18,20)/t15-/m1/s1.
What are the key properties of benzyl N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]carbamate?
benzyl N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]carbamate has a molecular weight of 289.31 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 135066300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).