amino 2-methyloxane-4-carboxylate

C7H13NO3 — CID 54272738

IUPACamino 2-methyloxane-4-carboxylate
SMILESCC1CC(C(=O)ON)CCO1
InChIInChI=1S/C7H13NO3/c1-5-4-6(2-3-10-5)7(9)11-8/h5-6H,2-4,8H2,1H3
InChIKeyRLHFQFQOJWENKJ-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.22
Rot. Bonds1

About amino 2-methyloxane-4-carboxylate

amino 2-methyloxane-4-carboxylate (PubChem CID 54272738) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is amino 2-methyloxane-4-carboxylate.

Molecular Properties

Compound Nameamino 2-methyloxane-4-carboxylate
PubChem CID54272738
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Nameamino 2-methyloxane-4-carboxylate
SMILESCC1CC(C(=O)ON)CCO1
InChIInChI=1S/C7H13NO3/c1-5-4-6(2-3-10-5)7(9)11-8/h5-6H,2-4,8H2,1H3
InChIKeyRLHFQFQOJWENKJ-UHFFFAOYSA-N
XLogP0.22
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 2-methyloxane-4-carboxylate?
The IUPAC name of amino 2-methyloxane-4-carboxylate (CID 54272738) is amino 2-methyloxane-4-carboxylate.
What is the SMILES notation for amino 2-methyloxane-4-carboxylate?
The canonical SMILES for amino 2-methyloxane-4-carboxylate is CC1CC(C(=O)ON)CCO1.
What is the InChIKey of amino 2-methyloxane-4-carboxylate?
The InChIKey is RLHFQFQOJWENKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-5-4-6(2-3-10-5)7(9)11-8/h5-6H,2-4,8H2,1H3.
What are the key properties of amino 2-methyloxane-4-carboxylate?
amino 2-methyloxane-4-carboxylate has a molecular weight of 159.18 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-methyloxane-4-carboxylate is sourced from PubChem (CID 54272738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).