2,2-dimethoxyethyl-(4-methylphenyl)carbamic acid

C12H17NO4 — CID 154106281

IUPAC2,2-dimethoxyethyl-(4-methylphenyl)carbamic acid
SMILESCOC(CN(C(=O)O)c1ccc(C)cc1)OC
InChIInChI=1S/C12H17NO4/c1-9-4-6-10(7-5-9)13(12(14)15)8-11(16-2)17-3/h4-7,11H,8H2,1-3H3,(H,14,15)
InChIKeyMICAYBZEKACXBX-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.10
Rot. Bonds5

About 2,2-dimethoxyethyl-(4-methylphenyl)carbamic acid

2,2-dimethoxyethyl-(4-methylphenyl)carbamic acid (PubChem CID 154106281) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2,2-dimethoxyethyl-(4-methylphenyl)carbamic acid.

Molecular Properties

Compound Name2,2-dimethoxyethyl-(4-methylphenyl)carbamic acid
PubChem CID154106281
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2,2-dimethoxyethyl-(4-methylphenyl)carbamic acid
SMILESCOC(CN(C(=O)O)c1ccc(C)cc1)OC
InChIInChI=1S/C12H17NO4/c1-9-4-6-10(7-5-9)13(12(14)15)8-11(16-2)17-3/h4-7,11H,8H2,1-3H3,(H,14,15)
InChIKeyMICAYBZEKACXBX-UHFFFAOYSA-N
XLogP2.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2-dimethoxyethyl-(4-methylphenyl)carbamic acid?
The IUPAC name of 2,2-dimethoxyethyl-(4-methylphenyl)carbamic acid (CID 154106281) is 2,2-dimethoxyethyl-(4-methylphenyl)carbamic acid.
What is the SMILES notation for 2,2-dimethoxyethyl-(4-methylphenyl)carbamic acid?
The canonical SMILES for 2,2-dimethoxyethyl-(4-methylphenyl)carbamic acid is COC(CN(C(=O)O)c1ccc(C)cc1)OC.
What is the InChIKey of 2,2-dimethoxyethyl-(4-methylphenyl)carbamic acid?
The InChIKey is MICAYBZEKACXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-9-4-6-10(7-5-9)13(12(14)15)8-11(16-2)17-3/h4-7,11H,8H2,1-3H3,(H,14,15).
What are the key properties of 2,2-dimethoxyethyl-(4-methylphenyl)carbamic acid?
2,2-dimethoxyethyl-(4-methylphenyl)carbamic acid has a molecular weight of 239.27 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyethyl-(4-methylphenyl)carbamic acid is sourced from PubChem (CID 154106281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).