methyl 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclobutane-1-carboxylate

C13H19NO4 — CID 136542022

IUPACmethyl 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CCC1C(=O)NC1CC2CCC1O2
InChIInChI=1S/C13H19NO4/c1-17-13(16)9-4-3-8(9)12(15)14-10-6-7-2-5-11(10)18-7/h7-11H,2-6H2,1H3,(H,14,15)
InChIKeyKITIELFSVBIDKM-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.62
Rot. Bonds3

About methyl 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclobutane-1-carboxylate

methyl 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclobutane-1-carboxylate (PubChem CID 136542022) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclobutane-1-carboxylate
PubChem CID136542022
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CCC1C(=O)NC1CC2CCC1O2
InChIInChI=1S/C13H19NO4/c1-17-13(16)9-4-3-8(9)12(15)14-10-6-7-2-5-11(10)18-7/h7-11H,2-6H2,1H3,(H,14,15)
InChIKeyKITIELFSVBIDKM-UHFFFAOYSA-N
XLogP0.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 80717724
N-[(1R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]acetamide
CID 91023793
N-(7-oxabicyclo[2.2.1]heptan-2-yl)bicyclo[3.1.0]hexane-3-carboxamide
CID 80731930
2-amino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119790821
7-oxabicyclo[2.2.1]heptan-2-ylcarbamic acid
CID 67016834
2-methyl-N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]propanamide
CID 131020268
5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102688738
tert-butyl N-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
CID 97052837
(1S,2R,4R)-N-(3-ethoxy-2-methoxycyclobutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 128663031
2-chloro-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]propanamide
CID 131155558
(2R)-2-amino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)propanamide
CID 80721261
2-amino-3-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)propanamide;hydrochloride
CID 120992551

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclobutane-1-carboxylate (CID 136542022) is methyl 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclobutane-1-carboxylate is COC(=O)C1CCC1C(=O)NC1CC2CCC1O2.
What is the InChIKey of methyl 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclobutane-1-carboxylate?
The InChIKey is KITIELFSVBIDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-17-13(16)9-4-3-8(9)12(15)14-10-6-7-2-5-11(10)18-7/h7-11H,2-6H2,1H3,(H,14,15).
What are the key properties of methyl 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclobutane-1-carboxylate?
methyl 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclobutane-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 136542022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).