1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid

C13H20N2O4 — CID 113311471

IUPAC1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)NC1CC2CCC1O2
InChIInChI=1S/C13H20N2O4/c16-11(17)13(4-1-5-13)7-14-12(18)15-9-6-8-2-3-10(9)19-8/h8-10H,1-7H2,(H,16,17)(H2,14,15,18)
InChIKeyAERYXFWXEJCKJM-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.86
Rot. Bonds4

About 1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid

1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 113311471) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
PubChem CID113311471
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)NC1CC2CCC1O2
InChIInChI=1S/C13H20N2O4/c16-11(17)13(4-1-5-13)7-14-12(18)15-9-6-8-2-3-10(9)19-8/h8-10H,1-7H2,(H,16,17)(H2,14,15,18)
InChIKeyAERYXFWXEJCKJM-UHFFFAOYSA-N
XLogP0.86
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98227718
1-[(1-hydroxycycloheptyl)methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 129378688
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[(1-propylcyclopropyl)methyl]urea
CID 71919296
1-benzyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 103760232
1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
CID 129378614
1-benzyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclobutane-1-carboxamide
CID 71919724
7-oxabicyclo[2.2.1]heptan-2-ylcarbamic acid
CID 67016834
1-[[(2-aminocyclohexyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434096
1-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446606
1-[[(3,5-dimethylcyclohexyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446882
1-[[(2-propylcyclopropyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 114111546
1-[[(2,3-dimethylcyclopentyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436966

Frequently Asked Questions

What is the IUPAC name of 1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid (CID 113311471) is 1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCC1)NC1CC2CCC1O2.
What is the InChIKey of 1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is AERYXFWXEJCKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c16-11(17)13(4-1-5-13)7-14-12(18)15-9-6-8-2-3-10(9)19-8/h8-10H,1-7H2,(H,16,17)(H2,14,15,18).
What are the key properties of 1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 113311471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).