benzyl N-[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]carbamate

C16H16FNO3 — CID 134844794

IUPACbenzyl N-[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]carbamate
SMILESC[C@@H](NC(=O)OCc1ccccc1)c1cc(F)ccc1O
InChIInChI=1S/C16H16FNO3/c1-11(14-9-13(17)7-8-15(14)19)18-16(20)21-10-12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3,(H,18,20)/t11-/m1/s1
InChIKeyXCASKVGSKPCLQW-LLVKDONJSA-N
MW289.31 g/mol
LogP3.52
Rot. Bonds4

About benzyl N-[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]carbamate

benzyl N-[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]carbamate (PubChem CID 134844794) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is benzyl N-[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]carbamate
PubChem CID134844794
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Namebenzyl N-[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]carbamate
SMILESC[C@@H](NC(=O)OCc1ccccc1)c1cc(F)ccc1O
InChIInChI=1S/C16H16FNO3/c1-11(14-9-13(17)7-8-15(14)19)18-16(20)21-10-12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3,(H,18,20)/t11-/m1/s1
InChIKeyXCASKVGSKPCLQW-LLVKDONJSA-N
XLogP3.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze benzyl N-[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 9837961
CID 9837961
CID 20872688
CID 20872688
CID 20872768
CID 20872768
CID 12074946
CID 12074946
CID 134131682
CID 134131682
CID 83318148
CID 83318148
CID 71582878
CID 71582878
CID 12175791
CID 12175791
CID 14103856
CID 14103856
CID 69109016
CID 69109016
CID 679511
CID 679511
CID 4531149
CID 4531149

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]carbamate?
The IUPAC name of benzyl N-[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]carbamate (CID 134844794) is benzyl N-[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]carbamate?
The canonical SMILES for benzyl N-[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]carbamate is C[C@@H](NC(=O)OCc1ccccc1)c1cc(F)ccc1O.
What is the InChIKey of benzyl N-[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]carbamate?
The InChIKey is XCASKVGSKPCLQW-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-11(14-9-13(17)7-8-15(14)19)18-16(20)21-10-12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3,(H,18,20)/t11-/m1/s1.
What are the key properties of benzyl N-[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]carbamate?
benzyl N-[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]carbamate has a molecular weight of 289.31 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-1-(5-fluoro-2-hydroxyphenyl)ethyl]carbamate is sourced from PubChem (CID 134844794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).