ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate

C13H18FNO3 — CID 59012181

IUPACethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate
SMILESCCOC(=O)NCC(CCO)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO3/c1-2-18-13(17)15-9-11(7-8-16)10-3-5-12(14)6-4-10/h3-6,11,16H,2,7-9H2,1H3,(H,15,17)
InChIKeyMLTNELRLXMIPJO-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.04
Rot. Bonds6

About ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate

ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate (PubChem CID 59012181) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate
PubChem CID59012181
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Nameethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate
SMILESCCOC(=O)NCC(CCO)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO3/c1-2-18-13(17)15-9-11(7-8-16)10-3-5-12(14)6-4-10/h3-6,11,16H,2,7-9H2,1H3,(H,15,17)
InChIKeyMLTNELRLXMIPJO-UHFFFAOYSA-N
XLogP2.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 2733675
4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one
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tert-butyl N-((2R)-1-hydroxy-3-phenylpropan-2-yl)carbamate
CID 7019371
1,1-Dimethylethyl N-[(1R)-1-(hydroxymethyl)-2,2-diphenylethyl]carbamate
CID 20055630
Tmc-49A
CID 10176847
[(2R)-3-methyl-1-phenylbutan-2-yl] N-[(2S)-1-hydroxyhexan-2-yl]carbamate
CID 23586136
Carbamic acid, (beta-methylphenethyl)-, 2-hydroxyethyl ester
CID 20789
Carbamic acid, propyl-, 3-phenylpropyl ester
CID 56353
Carbamic acid, (1-(hydroxymethyl)-2-phenylethyl)-, ethyl ester
CID 209004
tert-butyl N-((1S)-1-(3-fluorophenyl)-2-hydroxyethyl)carbamate
CID 66763747
N-Boc-DL-phenylalaninol
CID 545866
Carbamic acid, ethyl-, beta-ethyl-beta-(hydroxymethyl)phenethyl ester, carbamate (ester)
CID 213162

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate?
The IUPAC name of ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate (CID 59012181) is ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate.
What is the SMILES notation for ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate?
The canonical SMILES for ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate is CCOC(=O)NCC(CCO)c1ccc(F)cc1.
What is the InChIKey of ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate?
The InChIKey is MLTNELRLXMIPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-2-18-13(17)15-9-11(7-8-16)10-3-5-12(14)6-4-10/h3-6,11,16H,2,7-9H2,1H3,(H,15,17).
What are the key properties of ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate?
ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate has a molecular weight of 255.29 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate is sourced from PubChem (CID 59012181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).