benzyl N-methoxy-N-prop-2-ynylcarbamate

C12H13NO3 — CID 14279740

IUPACbenzyl N-methoxy-N-prop-2-ynylcarbamate
SMILESC#CCN(OC)C(=O)OCc1ccccc1
InChIInChI=1S/C12H13NO3/c1-3-9-13(15-2)12(14)16-10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
InChIKeyWTEJSCRDWIXVBI-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.82
Rot. Bonds4

About benzyl N-methoxy-N-prop-2-ynylcarbamate

benzyl N-methoxy-N-prop-2-ynylcarbamate (PubChem CID 14279740) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is benzyl N-methoxy-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Namebenzyl N-methoxy-N-prop-2-ynylcarbamate
PubChem CID14279740
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namebenzyl N-methoxy-N-prop-2-ynylcarbamate
SMILESC#CCN(OC)C(=O)OCc1ccccc1
InChIInChI=1S/C12H13NO3/c1-3-9-13(15-2)12(14)16-10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
InChIKeyWTEJSCRDWIXVBI-UHFFFAOYSA-N
XLogP1.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate
CID 87488046
benzyl N-methyl-N-prop-2-ynoxycarbamate
CID 90159328
benzyl N-prop-2-ynyl-N-pyridin-4-ylcarbamate
CID 126531984
benzyl N,N-dimethylcarbamate
CID 12963450
methyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate
CID 11772011
benzyl N-[2-(5-methylfuran-2-yl)ethyl]-N-prop-2-ynylcarbamate
CID 91991810
benzyl N-amino-N-phenylcarbamate
CID 54267520
benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
CID 57277230
benzyl N-acetyl-N-aminocarbamate
CID 67604274
benzyl N-pent-4-enoyl-N-[phenylmethoxycarbonyl(prop-2-ynyl)amino]carbamate
CID 101360039
benzyl N-(methoxymethyl)-N-(1-phenylhex-5-yn-3-yl)carbamate
CID 102590654
benzyl N-benzyl-N-ethylcarbamate
CID 70968693

Frequently Asked Questions

What is the IUPAC name of benzyl N-methoxy-N-prop-2-ynylcarbamate?
The IUPAC name of benzyl N-methoxy-N-prop-2-ynylcarbamate (CID 14279740) is benzyl N-methoxy-N-prop-2-ynylcarbamate.
What is the SMILES notation for benzyl N-methoxy-N-prop-2-ynylcarbamate?
The canonical SMILES for benzyl N-methoxy-N-prop-2-ynylcarbamate is C#CCN(OC)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-methoxy-N-prop-2-ynylcarbamate?
The InChIKey is WTEJSCRDWIXVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-9-13(15-2)12(14)16-10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3.
What are the key properties of benzyl N-methoxy-N-prop-2-ynylcarbamate?
benzyl N-methoxy-N-prop-2-ynylcarbamate has a molecular weight of 219.24 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methoxy-N-prop-2-ynylcarbamate is sourced from PubChem (CID 14279740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).