3-(cyclohexylmethylcarbamoylamino)oxolane-3-carboxylic acid

C13H22N2O4 — CID 64890846

IUPAC3-(cyclohexylmethylcarbamoylamino)oxolane-3-carboxylic acid
SMILESO=C(NCC1CCCCC1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C13H22N2O4/c16-11(17)13(6-7-19-9-13)15-12(18)14-8-10-4-2-1-3-5-10/h10H,1-9H2,(H,16,17)(H2,14,15,18)
InChIKeyTWMVMKSIHHYGAV-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.11
Rot. Bonds4

About 3-(cyclohexylmethylcarbamoylamino)oxolane-3-carboxylic acid

3-(cyclohexylmethylcarbamoylamino)oxolane-3-carboxylic acid (PubChem CID 64890846) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-(cyclohexylmethylcarbamoylamino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(cyclohexylmethylcarbamoylamino)oxolane-3-carboxylic acid
PubChem CID64890846
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name3-(cyclohexylmethylcarbamoylamino)oxolane-3-carboxylic acid
SMILESO=C(NCC1CCCCC1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C13H22N2O4/c16-11(17)13(6-7-19-9-13)15-12(18)14-8-10-4-2-1-3-5-10/h10H,1-9H2,(H,16,17)(H2,14,15,18)
InChIKeyTWMVMKSIHHYGAV-UHFFFAOYSA-N
XLogP1.11
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethylcarbamoylamino)oxolane-3-carboxylic acid?
The IUPAC name of 3-(cyclohexylmethylcarbamoylamino)oxolane-3-carboxylic acid (CID 64890846) is 3-(cyclohexylmethylcarbamoylamino)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(cyclohexylmethylcarbamoylamino)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(cyclohexylmethylcarbamoylamino)oxolane-3-carboxylic acid is O=C(NCC1CCCCC1)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-(cyclohexylmethylcarbamoylamino)oxolane-3-carboxylic acid?
The InChIKey is TWMVMKSIHHYGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c16-11(17)13(6-7-19-9-13)15-12(18)14-8-10-4-2-1-3-5-10/h10H,1-9H2,(H,16,17)(H2,14,15,18).
What are the key properties of 3-(cyclohexylmethylcarbamoylamino)oxolane-3-carboxylic acid?
3-(cyclohexylmethylcarbamoylamino)oxolane-3-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethylcarbamoylamino)oxolane-3-carboxylic acid is sourced from PubChem (CID 64890846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).