benzyl N-(3-oxocyclobutyl)carbamate;methane;3-oxocyclobutane-1-carboxylic acid

C19H27NO6 — CID 158931508

IUPACbenzyl N-(3-oxocyclobutyl)carbamate;methane;3-oxocyclobutane-1-carboxylic acid
SMILESC.C.O=C1CC(C(=O)O)C1.O=C1CC(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C12H13NO3.C5H6O3.2CH4/c14-11-6-10(7-11)13-12(15)16-8-9-4-2-1-3-5-9;6-4-1-3(2-4)5(7)8;;/h1-5,10H,6-8H2,(H,13,15);3H,1-2H2,(H,7,8);2*1H4
InChIKeyJJCSKLYHQJJZOZ-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.97
Rot. Bonds4

About benzyl N-(3-oxocyclobutyl)carbamate;methane;3-oxocyclobutane-1-carboxylic acid

benzyl N-(3-oxocyclobutyl)carbamate;methane;3-oxocyclobutane-1-carboxylic acid (PubChem CID 158931508) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is benzyl N-(3-oxocyclobutyl)carbamate;methane;3-oxocyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namebenzyl N-(3-oxocyclobutyl)carbamate;methane;3-oxocyclobutane-1-carboxylic acid
PubChem CID158931508
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Namebenzyl N-(3-oxocyclobutyl)carbamate;methane;3-oxocyclobutane-1-carboxylic acid
SMILESC.C.O=C1CC(C(=O)O)C1.O=C1CC(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C12H13NO3.C5H6O3.2CH4/c14-11-6-10(7-11)13-12(15)16-8-9-4-2-1-3-5-9;6-4-1-3(2-4)5(7)8;;/h1-5,10H,6-8H2,(H,13,15);3H,1-2H2,(H,7,8);2*1H4
InChIKeyJJCSKLYHQJJZOZ-UHFFFAOYSA-N
XLogP2.97
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-(3-oxocyclobutyl)carbamate;methane;3-oxocyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-oxocyclobutyl)carbamate;methane;3-oxocyclobutane-1-carboxylic acid?
The IUPAC name of benzyl N-(3-oxocyclobutyl)carbamate;methane;3-oxocyclobutane-1-carboxylic acid (CID 158931508) is benzyl N-(3-oxocyclobutyl)carbamate;methane;3-oxocyclobutane-1-carboxylic acid.
What is the SMILES notation for benzyl N-(3-oxocyclobutyl)carbamate;methane;3-oxocyclobutane-1-carboxylic acid?
The canonical SMILES for benzyl N-(3-oxocyclobutyl)carbamate;methane;3-oxocyclobutane-1-carboxylic acid is C.C.O=C1CC(C(=O)O)C1.O=C1CC(NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-(3-oxocyclobutyl)carbamate;methane;3-oxocyclobutane-1-carboxylic acid?
The InChIKey is JJCSKLYHQJJZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3.C5H6O3.2CH4/c14-11-6-10(7-11)13-12(15)16-8-9-4-2-1-3-5-9;6-4-1-3(2-4)5(7)8;;/h1-5,10H,6-8H2,(H,13,15);3H,1-2H2,(H,7,8);2*1H4.
What are the key properties of benzyl N-(3-oxocyclobutyl)carbamate;methane;3-oxocyclobutane-1-carboxylic acid?
benzyl N-(3-oxocyclobutyl)carbamate;methane;3-oxocyclobutane-1-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-oxocyclobutyl)carbamate;methane;3-oxocyclobutane-1-carboxylic acid is sourced from PubChem (CID 158931508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).