benzyl N-methyl-N-prop-2-ynoxycarbamate

C12H13NO3 — CID 90159328

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

About benzyl N-methyl-N-prop-2-ynoxycarbamate

benzyl N-methyl-N-prop-2-ynoxycarbamate (PubChem CID 90159328) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is benzyl N-methyl-N-prop-2-ynoxycarbamate.

Molecular Properties

Compound Namebenzyl N-methyl-N-prop-2-ynoxycarbamate
PubChem CID90159328
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namebenzyl N-methyl-N-prop-2-ynoxycarbamate
SMILESC#CCON(C)C(=O)OCc1ccccc1
InChIInChI=1S/C12H13NO3/c1-3-9-16-13(2)12(14)15-10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
InChIKeyZSQGLDSHMUXPBA-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

benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-methoxy-N-prop-2-ynylcarbamate
CID 14279740
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl N-cyclopropyloxy-N-methylcarbamate
CID 169312845
ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate
CID 87488046
benzyl(phenylmethoxycarbonyl)carbamic acid;N,N-dimethylmethanamine
CID 175696861
benzyl N-acetyl-N-aminocarbamate
CID 67604274
[methyl(phenylmethoxycarbonyl)carbamoyl] acetate
CID 166811069
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
[methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate
CID 57195547
benzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate
CID 91073676
benzyl N-[2-(5-methylfuran-2-yl)ethyl]-N-prop-2-ynylcarbamate
CID 91991810

Frequently Asked Questions

What is the IUPAC name of benzyl N-methyl-N-prop-2-ynoxycarbamate?
The IUPAC name of benzyl N-methyl-N-prop-2-ynoxycarbamate (CID 90159328) is benzyl N-methyl-N-prop-2-ynoxycarbamate.
What is the SMILES notation for benzyl N-methyl-N-prop-2-ynoxycarbamate?
The canonical SMILES for benzyl N-methyl-N-prop-2-ynoxycarbamate is C#CCON(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-methyl-N-prop-2-ynoxycarbamate?
The InChIKey is ZSQGLDSHMUXPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-9-16-13(2)12(14)15-10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3.
What are the key properties of benzyl N-methyl-N-prop-2-ynoxycarbamate?
benzyl N-methyl-N-prop-2-ynoxycarbamate 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-methyl-N-prop-2-ynoxycarbamate is sourced from PubChem (CID 90159328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).