6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-7-carboxylic acid

C9H13NO4 — CID 117273497

IUPAC6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-7-carboxylic acid
SMILESO=C(O)C1CCC2COCCN2C1=O
InChIInChI=1S/C9H13NO4/c11-8-7(9(12)13)2-1-6-5-14-4-3-10(6)8/h6-7H,1-5H2,(H,12,13)
InChIKeyGGOHEJPNRUSZEQ-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.29
Rot. Bonds1

About 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-7-carboxylic acid

6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-7-carboxylic acid (PubChem CID 117273497) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-7-carboxylic acid.

Molecular Properties

Compound Name6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-7-carboxylic acid
PubChem CID117273497
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-7-carboxylic acid
SMILESO=C(O)C1CCC2COCCN2C1=O
InChIInChI=1S/C9H13NO4/c11-8-7(9(12)13)2-1-6-5-14-4-3-10(6)8/h6-7H,1-5H2,(H,12,13)
InChIKeyGGOHEJPNRUSZEQ-UHFFFAOYSA-N
XLogP-0.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-7-carboxylic acid with MolForge

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Related Compounds

trans-4-Oxooctahydropyrido[2,1-c][1,4]oxazine-7-carboxylic acid
CID 86727711
Methyl 4-oxooctahydropyrido[2,1-c][1,4]oxazine-7-carboxylate
CID 86727712
(3S,7R,9aS)-methyl 3-methyl-4-oxooctahydropyrido[2,1-c][1,4]oxazine-7-carboxylate
CID 86727742
(3S,7R,9aS)-3-methyl-4-oxooctahydropyrido[2,1-c][1,4]oxazine-7-carboxylic acid
CID 86727743
methyl (7S,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-7-carboxylate
CID 90283206
Methyl 3-methyl-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-7-carboxylate
CID 90283594
4-Oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-7-carboxylic acid
CID 90283681
(7S,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-7-carboxylic acid
CID 90283682
(7R,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-7-carboxylic acid
CID 90283683
methyl (7S,9aR)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-7-carboxylate
CID 90296308
rel-(7S,9aR)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-7-carboxylic acid
CID 90296309
(3R,6S)-6-(methoxymethyl)piperidine-1,3-dicarboxylic acid
CID 123587407

Frequently Asked Questions

What is the IUPAC name of 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-7-carboxylic acid?
The IUPAC name of 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-7-carboxylic acid (CID 117273497) is 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-7-carboxylic acid.
What is the SMILES notation for 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-7-carboxylic acid?
The canonical SMILES for 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-7-carboxylic acid is O=C(O)C1CCC2COCCN2C1=O.
What is the InChIKey of 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-7-carboxylic acid?
The InChIKey is GGOHEJPNRUSZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c11-8-7(9(12)13)2-1-6-5-14-4-3-10(6)8/h6-7H,1-5H2,(H,12,13).
What are the key properties of 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-7-carboxylic acid?
6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-7-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of -0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine-7-carboxylic acid is sourced from PubChem (CID 117273497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).