methyl N-(2,2-dimethoxyethyl)carbamate

C6H13NO4 — CID 12509704

IUPACmethyl N-(2,2-dimethoxyethyl)carbamate
SMILESCOC(=O)NCC(OC)OC
InChIInChI=1S/C6H13NO4/c1-9-5(10-2)4-7-6(8)11-3/h5H,4H2,1-3H3,(H,7,8)
InChIKeyAATMRQDBVLBXIQ-UHFFFAOYSA-N
MW163.17 g/mol
LogP-0.04
Rot. Bonds4

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

methyl N-(2,2-dimethoxyethyl)carbamate (PubChem CID 12509704) has the molecular formula C6H13NO4 and a molecular weight of 163.17 g/mol. Its IUPAC name is methyl N-(2,2-dimethoxyethyl)carbamate.

Molecular Properties

Compound Namemethyl N-(2,2-dimethoxyethyl)carbamate
PubChem CID12509704
Molecular FormulaC6H13NO4
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Namemethyl N-(2,2-dimethoxyethyl)carbamate
SMILESCOC(=O)NCC(OC)OC
InChIInChI=1S/C6H13NO4/c1-9-5(10-2)4-7-6(8)11-3/h5H,4H2,1-3H3,(H,7,8)
InChIKeyAATMRQDBVLBXIQ-UHFFFAOYSA-N
XLogP-0.04
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 5-0.04
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 methyl N-(2,2-dimethoxyethyl)carbamate?
The IUPAC name of methyl N-(2,2-dimethoxyethyl)carbamate (CID 12509704) is methyl N-(2,2-dimethoxyethyl)carbamate.
What is the SMILES notation for methyl N-(2,2-dimethoxyethyl)carbamate?
The canonical SMILES for methyl N-(2,2-dimethoxyethyl)carbamate is COC(=O)NCC(OC)OC.
What is the InChIKey of methyl N-(2,2-dimethoxyethyl)carbamate?
The InChIKey is AATMRQDBVLBXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4/c1-9-5(10-2)4-7-6(8)11-3/h5H,4H2,1-3H3,(H,7,8).
What are the key properties of methyl N-(2,2-dimethoxyethyl)carbamate?
methyl N-(2,2-dimethoxyethyl)carbamate has a molecular weight of 163.17 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,2-dimethoxyethyl)carbamate is sourced from PubChem (CID 12509704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).