methyl N-but-2-ynyl-N-(3-methoxyphenyl)carbamate

C13H15NO3 — CID 11345314

IUPACmethyl N-but-2-ynyl-N-(3-methoxyphenyl)carbamate
SMILESCC#CCN(C(=O)OC)c1cccc(OC)c1
InChIInChI=1S/C13H15NO3/c1-4-5-9-14(13(15)17-3)11-7-6-8-12(10-11)16-2/h6-8,10H,9H2,1-3H3
InChIKeyIUGIVBZOPIYCBQ-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.29
Rot. Bonds3

About methyl N-but-2-ynyl-N-(3-methoxyphenyl)carbamate

methyl N-but-2-ynyl-N-(3-methoxyphenyl)carbamate (PubChem CID 11345314) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl N-but-2-ynyl-N-(3-methoxyphenyl)carbamate.

Molecular Properties

Compound Namemethyl N-but-2-ynyl-N-(3-methoxyphenyl)carbamate
PubChem CID11345314
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl N-but-2-ynyl-N-(3-methoxyphenyl)carbamate
SMILESCC#CCN(C(=O)OC)c1cccc(OC)c1
InChIInChI=1S/C13H15NO3/c1-4-5-9-14(13(15)17-3)11-7-6-8-12(10-11)16-2/h6-8,10H,9H2,1-3H3
InChIKeyIUGIVBZOPIYCBQ-UHFFFAOYSA-N
XLogP2.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(3-chloro-2-oxopropyl)-N-(3-methoxyphenyl)carbamate
CID 125474358
methyl N-(3-aminopropyl)-N-(3-methoxyphenyl)carbamate
CID 43136235
1-(2-hydroxyethyl)-1-(3-methoxyphenyl)urea
CID 91413546
3-(3-methoxy-N-methylanilino)-3-oxopropanoic acid
CID 22132899
3-(N-acetyl-3-methoxyanilino)-N-(2-methylpropyl)propanamide
CID 113128873
2-hydroxy-N-(3-methoxyphenyl)-N-methylacetamide
CID 70581132
methyl N-ethyl-N-(3-hydroxyphenyl)carbamate
CID 107734186
but-2-ynyl 3-methoxybenzoate
CID 166823882
2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 122452807
1-(3-methoxyphenyl)hex-4-yn-2-one
CID 62311381
3-(N-acetyl-3-methoxyanilino)-N-(2,6-dichlorophenyl)propanamide
CID 113129028
3-(N-acetyl-3-methoxyanilino)-N-[3-(dimethylamino)propyl]propanamide
CID 113128887

Frequently Asked Questions

What is the IUPAC name of methyl N-but-2-ynyl-N-(3-methoxyphenyl)carbamate?
The IUPAC name of methyl N-but-2-ynyl-N-(3-methoxyphenyl)carbamate (CID 11345314) is methyl N-but-2-ynyl-N-(3-methoxyphenyl)carbamate.
What is the SMILES notation for methyl N-but-2-ynyl-N-(3-methoxyphenyl)carbamate?
The canonical SMILES for methyl N-but-2-ynyl-N-(3-methoxyphenyl)carbamate is CC#CCN(C(=O)OC)c1cccc(OC)c1.
What is the InChIKey of methyl N-but-2-ynyl-N-(3-methoxyphenyl)carbamate?
The InChIKey is IUGIVBZOPIYCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-4-5-9-14(13(15)17-3)11-7-6-8-12(10-11)16-2/h6-8,10H,9H2,1-3H3.
What are the key properties of methyl N-but-2-ynyl-N-(3-methoxyphenyl)carbamate?
methyl N-but-2-ynyl-N-(3-methoxyphenyl)carbamate has a molecular weight of 233.27 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-but-2-ynyl-N-(3-methoxyphenyl)carbamate is sourced from PubChem (CID 11345314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).