ethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate

C13H15NO3 — CID 60813703

IUPACethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C)cc1C#CCO
InChIInChI=1S/C13H15NO3/c1-3-17-13(16)14-12-7-6-10(2)9-11(12)5-4-8-15/h6-7,9,15H,3,8H2,1-2H3,(H,14,16)
InChIKeyVRUWLRCAOMYRQZ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.91
Rot. Bonds2

About ethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate

ethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate (PubChem CID 60813703) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate
PubChem CID60813703
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C)cc1C#CCO
InChIInChI=1S/C13H15NO3/c1-3-17-13(16)14-12-7-6-10(2)9-11(12)5-4-8-15/h6-7,9,15H,3,8H2,1-2H3,(H,14,16)
InChIKeyVRUWLRCAOMYRQZ-UHFFFAOYSA-N
XLogP1.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.91
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-methyl-2-(2-trimethylsilylethynyl)phenyl]carbamate
CID 58475259
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide
CID 60803475
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-3-methylbutanamide
CID 60804524
1-ethyl-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrole-2-carboxamide
CID 60803131
ethyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 104780921
2-ethoxy-N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide
CID 60803704
2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 54922634
3-cyclopentyl-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propanamide
CID 60803312
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-pyridin-2-ylacetamide
CID 60802619
4,5-dichloro-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide
CID 60805065
ethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465625
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-2-carboxamide
CID 81331233

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate?
The IUPAC name of ethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate (CID 60813703) is ethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate.
What is the SMILES notation for ethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate?
The canonical SMILES for ethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate is CCOC(=O)Nc1ccc(C)cc1C#CCO.
What is the InChIKey of ethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate?
The InChIKey is VRUWLRCAOMYRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-17-13(16)14-12-7-6-10(2)9-11(12)5-4-8-15/h6-7,9,15H,3,8H2,1-2H3,(H,14,16).
What are the key properties of ethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate?
ethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate has a molecular weight of 233.27 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate is sourced from PubChem (CID 60813703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).