benzyl N-(2,2-dimethoxyethyl)carbamate

C12H17NO4 — CID 10800009

IUPACbenzyl N-(2,2-dimethoxyethyl)carbamate
SMILESCOC(CNC(=O)OCc1ccccc1)OC
InChIInChI=1S/C12H17NO4/c1-15-11(16-2)8-13-12(14)17-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,13,14)
InChIKeySGVVZHZJVANCRU-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.53
Rot. Bonds6

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

benzyl N-(2,2-dimethoxyethyl)carbamate (PubChem CID 10800009) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is benzyl N-(2,2-dimethoxyethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2,2-dimethoxyethyl)carbamate
PubChem CID10800009
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namebenzyl N-(2,2-dimethoxyethyl)carbamate
SMILESCOC(CNC(=O)OCc1ccccc1)OC
InChIInChI=1S/C12H17NO4/c1-15-11(16-2)8-13-12(14)17-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,13,14)
InChIKeySGVVZHZJVANCRU-UHFFFAOYSA-N
XLogP1.53
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
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)carbamate?
The IUPAC name of benzyl N-(2,2-dimethoxyethyl)carbamate (CID 10800009) is benzyl N-(2,2-dimethoxyethyl)carbamate.
What is the SMILES notation for benzyl N-(2,2-dimethoxyethyl)carbamate?
The canonical SMILES for benzyl N-(2,2-dimethoxyethyl)carbamate is COC(CNC(=O)OCc1ccccc1)OC.
What is the InChIKey of benzyl N-(2,2-dimethoxyethyl)carbamate?
The InChIKey is SGVVZHZJVANCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-15-11(16-2)8-13-12(14)17-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,13,14).
What are the key properties of benzyl N-(2,2-dimethoxyethyl)carbamate?
benzyl N-(2,2-dimethoxyethyl)carbamate has a molecular weight of 239.27 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2,2-dimethoxyethyl)carbamate is sourced from PubChem (CID 10800009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).