2-methylpropyl N-[(3,4,5-trimethoxyphenyl)methyl]carbamate

C15H23NO5 — CID 706120

IUPAC2-methylpropyl N-[(3,4,5-trimethoxyphenyl)methyl]carbamate
SMILESCOc1cc(CNC(=O)OCC(C)C)cc(OC)c1OC
InChIInChI=1S/C15H23NO5/c1-10(2)9-21-15(17)16-8-11-6-12(18-3)14(20-5)13(7-11)19-4/h6-7,10H,8-9H2,1-5H3,(H,16,17)
InChIKeyOEFLVQUBOAWACA-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.59
Rot. Bonds7

About 2-methylpropyl N-[(3,4,5-trimethoxyphenyl)methyl]carbamate

2-methylpropyl N-[(3,4,5-trimethoxyphenyl)methyl]carbamate (PubChem CID 706120) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-methylpropyl N-[(3,4,5-trimethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(3,4,5-trimethoxyphenyl)methyl]carbamate
PubChem CID706120
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name2-methylpropyl N-[(3,4,5-trimethoxyphenyl)methyl]carbamate
SMILESCOc1cc(CNC(=O)OCC(C)C)cc(OC)c1OC
InChIInChI=1S/C15H23NO5/c1-10(2)9-21-15(17)16-8-11-6-12(18-3)14(20-5)13(7-11)19-4/h6-7,10H,8-9H2,1-5H3,(H,16,17)
InChIKeyOEFLVQUBOAWACA-UHFFFAOYSA-N
XLogP2.59
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(3,4,5-trimethoxyphenyl)methyl]carbamate?
The IUPAC name of 2-methylpropyl N-[(3,4,5-trimethoxyphenyl)methyl]carbamate (CID 706120) is 2-methylpropyl N-[(3,4,5-trimethoxyphenyl)methyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(3,4,5-trimethoxyphenyl)methyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(3,4,5-trimethoxyphenyl)methyl]carbamate is COc1cc(CNC(=O)OCC(C)C)cc(OC)c1OC.
What is the InChIKey of 2-methylpropyl N-[(3,4,5-trimethoxyphenyl)methyl]carbamate?
The InChIKey is OEFLVQUBOAWACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-10(2)9-21-15(17)16-8-11-6-12(18-3)14(20-5)13(7-11)19-4/h6-7,10H,8-9H2,1-5H3,(H,16,17).
What are the key properties of 2-methylpropyl N-[(3,4,5-trimethoxyphenyl)methyl]carbamate?
2-methylpropyl N-[(3,4,5-trimethoxyphenyl)methyl]carbamate has a molecular weight of 297.35 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(3,4,5-trimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 706120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).