3-(oxan-2-ylmethylcarbamoylamino)oxolane-3-carboxylic acid

C12H20N2O5 — CID 64892052

IUPAC3-(oxan-2-ylmethylcarbamoylamino)oxolane-3-carboxylic acid
SMILESO=C(NCC1CCCCO1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H20N2O5/c15-10(16)12(4-6-18-8-12)14-11(17)13-7-9-3-1-2-5-19-9/h9H,1-8H2,(H,15,16)(H2,13,14,17)
InChIKeyBNKXMJCZJXRHPE-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.10
Rot. Bonds4

About 3-(oxan-2-ylmethylcarbamoylamino)oxolane-3-carboxylic acid

3-(oxan-2-ylmethylcarbamoylamino)oxolane-3-carboxylic acid (PubChem CID 64892052) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-(oxan-2-ylmethylcarbamoylamino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(oxan-2-ylmethylcarbamoylamino)oxolane-3-carboxylic acid
PubChem CID64892052
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name3-(oxan-2-ylmethylcarbamoylamino)oxolane-3-carboxylic acid
SMILESO=C(NCC1CCCCO1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H20N2O5/c15-10(16)12(4-6-18-8-12)14-11(17)13-7-9-3-1-2-5-19-9/h9H,1-8H2,(H,15,16)(H2,13,14,17)
InChIKeyBNKXMJCZJXRHPE-UHFFFAOYSA-N
XLogP0.10
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-2-ylmethylcarbamoylamino)oxolane-3-carboxylic acid?
The IUPAC name of 3-(oxan-2-ylmethylcarbamoylamino)oxolane-3-carboxylic acid (CID 64892052) is 3-(oxan-2-ylmethylcarbamoylamino)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(oxan-2-ylmethylcarbamoylamino)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(oxan-2-ylmethylcarbamoylamino)oxolane-3-carboxylic acid is O=C(NCC1CCCCO1)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-(oxan-2-ylmethylcarbamoylamino)oxolane-3-carboxylic acid?
The InChIKey is BNKXMJCZJXRHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c15-10(16)12(4-6-18-8-12)14-11(17)13-7-9-3-1-2-5-19-9/h9H,1-8H2,(H,15,16)(H2,13,14,17).
What are the key properties of 3-(oxan-2-ylmethylcarbamoylamino)oxolane-3-carboxylic acid?
3-(oxan-2-ylmethylcarbamoylamino)oxolane-3-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-ylmethylcarbamoylamino)oxolane-3-carboxylic acid is sourced from PubChem (CID 64892052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).