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

C13H14FNO3 — CID 112738643

IUPACpropyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate
SMILESCCCOC(=O)Nc1ccc(F)c(C#CCO)c1
InChIInChI=1S/C13H14FNO3/c1-2-8-18-13(17)15-11-5-6-12(14)10(9-11)4-3-7-16/h5-6,9,16H,2,7-8H2,1H3,(H,15,17)
InChIKeyAESWDFLSBSWHNO-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.13
Rot. Bonds3

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

propyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate (PubChem CID 112738643) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is propyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate.

Molecular Properties

Compound Namepropyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate
PubChem CID112738643
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Namepropyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate
SMILESCCCOC(=O)Nc1ccc(F)c(C#CCO)c1
InChIInChI=1S/C13H14FNO3/c1-2-8-18-13(17)15-11-5-6-12(14)10(9-11)4-3-7-16/h5-6,9,16H,2,7-8H2,1H3,(H,15,17)
InChIKeyAESWDFLSBSWHNO-UHFFFAOYSA-N
XLogP2.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.13
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

ethyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 104780921
2-ethoxy-N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]acetamide
CID 104780485
propyl N-(4-fluoro-3-methylphenyl)carbamate
CID 59576509
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpentanamide
CID 104780537
methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate
CID 104780900
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2,3-dimethylbutanamide
CID 104780549
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]cyclopentanecarboxamide
CID 104780520
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide
CID 104780566
5-ethyl-N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]thiophene-2-carboxamide
CID 104780467
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]cycloheptanecarboxamide
CID 104780496
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide
CID 113452395
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]pentanamide
CID 104780807

Frequently Asked Questions

What is the IUPAC name of propyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate?
The IUPAC name of propyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate (CID 112738643) is propyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate.
What is the SMILES notation for propyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate?
The canonical SMILES for propyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate is CCCOC(=O)Nc1ccc(F)c(C#CCO)c1.
What is the InChIKey of propyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate?
The InChIKey is AESWDFLSBSWHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-2-8-18-13(17)15-11-5-6-12(14)10(9-11)4-3-7-16/h5-6,9,16H,2,7-8H2,1H3,(H,15,17).
What are the key properties of propyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate?
propyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate has a molecular weight of 251.26 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate is sourced from PubChem (CID 112738643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).