2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate

C14H16FNO3 — CID 54922634

IUPAC2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccc(F)cc1C#CCO
InChIInChI=1S/C14H16FNO3/c1-10(2)9-19-14(18)16-13-6-5-12(15)8-11(13)4-3-7-17/h5-6,8,10,17H,7,9H2,1-2H3,(H,16,18)
InChIKeyCIGWZLDMOATDOW-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.37
Rot. Bonds3

About 2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate

2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate (PubChem CID 54922634) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate
PubChem CID54922634
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccc(F)cc1C#CCO
InChIInChI=1S/C14H16FNO3/c1-10(2)9-19-14(18)16-13-6-5-12(15)8-11(13)4-3-7-17/h5-6,8,10,17H,7,9H2,1-2H3,(H,16,18)
InChIKeyCIGWZLDMOATDOW-UHFFFAOYSA-N
XLogP2.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
CID 104520912
methyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate
CID 60814781
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 60804187
ethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate
CID 60813703
1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea
CID 54922681
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide
CID 63856972
2-tert-butylsulfanyl-N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]acetamide
CID 60804365
ethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465625
5-fluoro-N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]pyridine-2-carboxamide
CID 104639388
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-5-methylfuran-3-carboxamide
CID 114822142
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide
CID 106828189
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide
CID 60803475

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate (CID 54922634) is 2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate is CC(C)COC(=O)Nc1ccc(F)cc1C#CCO.
What is the InChIKey of 2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate?
The InChIKey is CIGWZLDMOATDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-10(2)9-19-14(18)16-13-6-5-12(15)8-11(13)4-3-7-17/h5-6,8,10,17H,7,9H2,1-2H3,(H,16,18).
What are the key properties of 2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate?
2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate has a molecular weight of 265.28 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate is sourced from PubChem (CID 54922634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).