benzyl N-(propan-2-yloxymethyl)carbamate

C12H17NO3 — CID 42614401

IUPACbenzyl N-(propan-2-yloxymethyl)carbamate
SMILESCC(C)OCNC(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO3/c1-10(2)16-9-13-12(14)15-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,13,14)
InChIKeyNJNHLPYLCKMUMH-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.30
Rot. Bonds5

About benzyl N-(propan-2-yloxymethyl)carbamate

benzyl N-(propan-2-yloxymethyl)carbamate (PubChem CID 42614401) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is benzyl N-(propan-2-yloxymethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(propan-2-yloxymethyl)carbamate
PubChem CID42614401
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namebenzyl N-(propan-2-yloxymethyl)carbamate
SMILESCC(C)OCNC(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO3/c1-10(2)16-9-13-12(14)15-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,13,14)
InChIKeyNJNHLPYLCKMUMH-UHFFFAOYSA-N
XLogP2.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.30
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 benzyl N-(propan-2-yloxymethyl)carbamate?
The IUPAC name of benzyl N-(propan-2-yloxymethyl)carbamate (CID 42614401) is benzyl N-(propan-2-yloxymethyl)carbamate.
What is the SMILES notation for benzyl N-(propan-2-yloxymethyl)carbamate?
The canonical SMILES for benzyl N-(propan-2-yloxymethyl)carbamate is CC(C)OCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(propan-2-yloxymethyl)carbamate?
The InChIKey is NJNHLPYLCKMUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-10(2)16-9-13-12(14)15-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,13,14).
What are the key properties of benzyl N-(propan-2-yloxymethyl)carbamate?
benzyl N-(propan-2-yloxymethyl)carbamate has a molecular weight of 223.27 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(propan-2-yloxymethyl)carbamate is sourced from PubChem (CID 42614401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).