butyl 2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate

C12H22N2O3 — CID 118142587

IUPACbutyl 2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate
SMILESCCCCOC(=O)N1CCC2OCCNC2C1
InChIInChI=1S/C12H22N2O3/c1-2-3-7-17-12(15)14-6-4-11-10(9-14)13-5-8-16-11/h10-11,13H,2-9H2,1H3
InChIKeyFIPKHDPBNCSRBY-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.99
Rot. Bonds3

About butyl 2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate

butyl 2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate (PubChem CID 118142587) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is butyl 2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate.

Molecular Properties

Compound Namebutyl 2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate
PubChem CID118142587
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namebutyl 2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate
SMILESCCCCOC(=O)N1CCC2OCCNC2C1
InChIInChI=1S/C12H22N2O3/c1-2-3-7-17-12(15)14-6-4-11-10(9-14)13-5-8-16-11/h10-11,13H,2-9H2,1H3
InChIKeyFIPKHDPBNCSRBY-UHFFFAOYSA-N
XLogP0.99
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate?
The IUPAC name of butyl 2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate (CID 118142587) is butyl 2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate.
What is the SMILES notation for butyl 2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate?
The canonical SMILES for butyl 2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate is CCCCOC(=O)N1CCC2OCCNC2C1.
What is the InChIKey of butyl 2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate?
The InChIKey is FIPKHDPBNCSRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-2-3-7-17-12(15)14-6-4-11-10(9-14)13-5-8-16-11/h10-11,13H,2-9H2,1H3.
What are the key properties of butyl 2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate?
butyl 2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate is sourced from PubChem (CID 118142587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).