4-amino-2-methyloxane-4-carboxylic acid

C7H13NO3 — CID 10855758

IUPAC4-amino-2-methyloxane-4-carboxylic acid
SMILESCC1CC(N)(C(=O)O)CCO1
InChIInChI=1S/C7H13NO3/c1-5-4-7(8,6(9)10)2-3-11-5/h5H,2-4,8H2,1H3,(H,9,10)
InChIKeyCBXFMCCHUYOVIG-UHFFFAOYSA-N
MW159.18 g/mol
LogP-0.03
Rot. Bonds1

About 4-amino-2-methyloxane-4-carboxylic acid

4-amino-2-methyloxane-4-carboxylic acid (PubChem CID 10855758) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 4-amino-2-methyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-methyloxane-4-carboxylic acid
PubChem CID10855758
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name4-amino-2-methyloxane-4-carboxylic acid
SMILESCC1CC(N)(C(=O)O)CCO1
InChIInChI=1S/C7H13NO3/c1-5-4-7(8,6(9)10)2-3-11-5/h5H,2-4,8H2,1H3,(H,9,10)
InChIKeyCBXFMCCHUYOVIG-UHFFFAOYSA-N
XLogP-0.03
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methyloxane-4-carboxylic acid?
The IUPAC name of 4-amino-2-methyloxane-4-carboxylic acid (CID 10855758) is 4-amino-2-methyloxane-4-carboxylic acid.
What is the SMILES notation for 4-amino-2-methyloxane-4-carboxylic acid?
The canonical SMILES for 4-amino-2-methyloxane-4-carboxylic acid is CC1CC(N)(C(=O)O)CCO1.
What is the InChIKey of 4-amino-2-methyloxane-4-carboxylic acid?
The InChIKey is CBXFMCCHUYOVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-5-4-7(8,6(9)10)2-3-11-5/h5H,2-4,8H2,1H3,(H,9,10).
What are the key properties of 4-amino-2-methyloxane-4-carboxylic acid?
4-amino-2-methyloxane-4-carboxylic acid has a molecular weight of 159.18 g/mol, XLogP of -0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methyloxane-4-carboxylic acid is sourced from PubChem (CID 10855758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).