(4aS,7S)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazine-7-carboxylic acid

C9H13NO4 — CID 129388992

IUPAC(4aS,7S)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazine-7-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H]2CCOC(=O)N2C1
InChIInChI=1S/C9H13NO4/c11-8(12)6-1-2-7-3-4-14-9(13)10(7)5-6/h6-7H,1-5H2,(H,11,12)/t6-,7-/m0/s1
InChIKeyWNQBFVPBIMMPNY-BQBZGAKWSA-N
MW199.21 g/mol
LogP0.69
Rot. Bonds1

About (4aS,7S)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazine-7-carboxylic acid

(4aS,7S)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazine-7-carboxylic acid (PubChem CID 129388992) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (4aS,7S)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazine-7-carboxylic acid.

Molecular Properties

Compound Name(4aS,7S)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazine-7-carboxylic acid
PubChem CID129388992
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(4aS,7S)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazine-7-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H]2CCOC(=O)N2C1
InChIInChI=1S/C9H13NO4/c11-8(12)6-1-2-7-3-4-14-9(13)10(7)5-6/h6-7H,1-5H2,(H,11,12)/t6-,7-/m0/s1
InChIKeyWNQBFVPBIMMPNY-BQBZGAKWSA-N
XLogP0.69
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 ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazine-7-carboxylic acid?
The IUPAC name of (4aS,7S)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazine-7-carboxylic acid (CID 129388992) is (4aS,7S)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazine-7-carboxylic acid.
What is the SMILES notation for (4aS,7S)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazine-7-carboxylic acid?
The canonical SMILES for (4aS,7S)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazine-7-carboxylic acid is O=C(O)[C@H]1CC[C@H]2CCOC(=O)N2C1.
What is the InChIKey of (4aS,7S)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazine-7-carboxylic acid?
The InChIKey is WNQBFVPBIMMPNY-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H13NO4/c11-8(12)6-1-2-7-3-4-14-9(13)10(7)5-6/h6-7H,1-5H2,(H,11,12)/t6-,7-/m0/s1.
What are the key properties of (4aS,7S)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazine-7-carboxylic acid?
(4aS,7S)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazine-7-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazine-7-carboxylic acid is sourced from PubChem (CID 129388992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).