benzyl N-(2,2-dimethoxyethyl)-N-methylcarbamate

C13H19NO4 — CID 58058121

IUPACbenzyl N-(2,2-dimethoxyethyl)-N-methylcarbamate
SMILESCOC(CN(C)C(=O)OCc1ccccc1)OC
InChIInChI=1S/C13H19NO4/c1-14(9-12(16-2)17-3)13(15)18-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3
InChIKeyHEBMMQSGJYUMAK-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.87
Rot. Bonds6

About benzyl N-(2,2-dimethoxyethyl)-N-methylcarbamate

benzyl N-(2,2-dimethoxyethyl)-N-methylcarbamate (PubChem CID 58058121) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is benzyl N-(2,2-dimethoxyethyl)-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-(2,2-dimethoxyethyl)-N-methylcarbamate
PubChem CID58058121
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namebenzyl N-(2,2-dimethoxyethyl)-N-methylcarbamate
SMILESCOC(CN(C)C(=O)OCc1ccccc1)OC
InChIInChI=1S/C13H19NO4/c1-14(9-12(16-2)17-3)13(15)18-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3
InChIKeyHEBMMQSGJYUMAK-UHFFFAOYSA-N
XLogP1.87
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(2,2-dimethoxyethyl)-N-methylcarbamate?
The IUPAC name of benzyl N-(2,2-dimethoxyethyl)-N-methylcarbamate (CID 58058121) is benzyl N-(2,2-dimethoxyethyl)-N-methylcarbamate.
What is the SMILES notation for benzyl N-(2,2-dimethoxyethyl)-N-methylcarbamate?
The canonical SMILES for benzyl N-(2,2-dimethoxyethyl)-N-methylcarbamate is COC(CN(C)C(=O)OCc1ccccc1)OC.
What is the InChIKey of benzyl N-(2,2-dimethoxyethyl)-N-methylcarbamate?
The InChIKey is HEBMMQSGJYUMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-14(9-12(16-2)17-3)13(15)18-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3.
What are the key properties of benzyl N-(2,2-dimethoxyethyl)-N-methylcarbamate?
benzyl N-(2,2-dimethoxyethyl)-N-methylcarbamate has a molecular weight of 253.30 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2,2-dimethoxyethyl)-N-methylcarbamate is sourced from PubChem (CID 58058121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).