3-amino-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylic acid

C7H11NO4 — CID 18533931

IUPAC3-amino-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILESCOC1C=CC(N)C(C(=O)O)O1
InChIInChI=1S/C7H11NO4/c1-11-5-3-2-4(8)6(12-5)7(9)10/h2-6H,8H2,1H3,(H,9,10)
InChIKeyAZDWBVCUEJCNEP-UHFFFAOYSA-N
MW173.17 g/mol
LogP-0.67
Rot. Bonds2

About 3-amino-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylic acid

3-amino-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylic acid (PubChem CID 18533931) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 3-amino-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylic acid
PubChem CID18533931
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name3-amino-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILESCOC1C=CC(N)C(C(=O)O)O1
InChIInChI=1S/C7H11NO4/c1-11-5-3-2-4(8)6(12-5)7(9)10/h2-6H,8H2,1H3,(H,9,10)
InChIKeyAZDWBVCUEJCNEP-UHFFFAOYSA-N
XLogP-0.67
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-amino-3,6-dihydro-2H-pyran-2-carboxylic acid;hydrochloride
CID 45262181
(2R,3S)-3-amino-3,6-dihydro-2H-pyran-2-carboxylic acid
CID 5275639
3-Amino-3,6-dihydro-2H-pyran-2-carboxylic acid
CID 53417326
(2S,3S,6S)-3-amino-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylic acid
CID 70004902
methyl (2S,3R)-3-amino-3,6-dihydro-2H-pyran-2-carboxylate;hydrochloride
CID 141563477
methyl (2R,3S)-3-amino-3,6-dihydro-2H-pyran-2-carboxylate;hydrochloride
CID 141563479
(2S,3R)-3-amino-3,6-dihydro-2H-pyran-2-carboxylic acid;hydrochloride
CID 141563481
(2S,3R)-3-amino-3,6-dihydro-2H-pyran-2-carboxylic acid
CID 124300837
(2R,3R)-3-amino-3,6-dihydro-2H-pyran-2-carboxylic acid
CID 124634403
(2S,3S)-3-amino-3,6-dihydro-2H-pyran-2-carboxylic acid
CID 124634404
methyl (2R,3S)-3-amino-3,6-dihydro-2H-pyran-2-carboxylate
CID 130989087
methyl (2S,3R)-3-amino-3,6-dihydro-2H-pyran-2-carboxylate
CID 131859579

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylic acid?
The IUPAC name of 3-amino-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylic acid (CID 18533931) is 3-amino-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylic acid?
The canonical SMILES for 3-amino-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylic acid is COC1C=CC(N)C(C(=O)O)O1.
What is the InChIKey of 3-amino-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylic acid?
The InChIKey is AZDWBVCUEJCNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-11-5-3-2-4(8)6(12-5)7(9)10/h2-6H,8H2,1H3,(H,9,10).
What are the key properties of 3-amino-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylic acid?
3-amino-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylic acid has a molecular weight of 173.17 g/mol, XLogP of -0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylic acid is sourced from PubChem (CID 18533931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).