[(3S,4aS,6R,8S)-3-methyl-8-pentyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c][1,3]oxazin-6-yl] 1H-pyrrole-2-carboxylate

C19H30N2O3 — CID 11244548

IUPAC[(3S,4aS,6R,8S)-3-methyl-8-pentyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c][1,3]oxazin-6-yl] 1H-pyrrole-2-carboxylate
SMILESCCCCC[C@H]1C[C@@H](OC(=O)c2ccc[nH]2)C[C@@H]2C[C@H](C)OCN21
InChIInChI=1S/C19H30N2O3/c1-3-4-5-7-15-11-17(24-19(22)18-8-6-9-20-18)12-16-10-14(2)23-13-21(15)16/h6,8-9,14-17,20H,3-5,7,10-13H2,1-2H3/t14-,15-,16-,17+/m0/s1
InChIKeySGHXLRHVQDPMOF-LUKYLMHMSA-N
MW334.46 g/mol
LogP3.72
Rot. Bonds6

About [(3S,4aS,6R,8S)-3-methyl-8-pentyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c][1,3]oxazin-6-yl] 1H-pyrrole-2-carboxylate

[(3S,4aS,6R,8S)-3-methyl-8-pentyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c][1,3]oxazin-6-yl] 1H-pyrrole-2-carboxylate (PubChem CID 11244548) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is [(3S,4aS,6R,8S)-3-methyl-8-pentyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c][1,3]oxazin-6-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(3S,4aS,6R,8S)-3-methyl-8-pentyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c][1,3]oxazin-6-yl] 1H-pyrrole-2-carboxylate
PubChem CID11244548
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name[(3S,4aS,6R,8S)-3-methyl-8-pentyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c][1,3]oxazin-6-yl] 1H-pyrrole-2-carboxylate
SMILESCCCCC[C@H]1C[C@@H](OC(=O)c2ccc[nH]2)C[C@@H]2C[C@H](C)OCN21
InChIInChI=1S/C19H30N2O3/c1-3-4-5-7-15-11-17(24-19(22)18-8-6-9-20-18)12-16-10-14(2)23-13-21(15)16/h6,8-9,14-17,20H,3-5,7,10-13H2,1-2H3/t14-,15-,16-,17+/m0/s1
InChIKeySGHXLRHVQDPMOF-LUKYLMHMSA-N
XLogP3.72
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,4aS,6R,8S)-3-methyl-8-pentyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c][1,3]oxazin-6-yl] 1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

1H-Pyrrole-2-carboxylic acid, (2S,7S,7aR,14S,14aS)-dodecahydro-11-oxo-7,14-methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-2-yl ester
CID 165547
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrole-2-carboxylate
CID 76320677
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrole-2-carboxylate
CID 76331530
Calpurnine
CID 442945
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate
CID 76324317
Phallusialide C
CID 155545017
[(1R,3R,5S,6R)-8-methyl-6-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate
CID 637251
[(1S,2S,9aR)-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate
CID 15690943
[(1S,2S,9aR)-2-hydroxy-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 1H-pyrrole-2-carboxylate
CID 15690944
(14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl) 1H-pyrrole-2-carboxylate
CID 4486246
[(1R,3R,5S,6R,7S)-6-hydroxy-8-methyl-7-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate
CID 101242736
[(1R,2S,4S,9R,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate
CID 162913743

Frequently Asked Questions

What is the IUPAC name of [(3S,4aS,6R,8S)-3-methyl-8-pentyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c][1,3]oxazin-6-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(3S,4aS,6R,8S)-3-methyl-8-pentyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c][1,3]oxazin-6-yl] 1H-pyrrole-2-carboxylate (CID 11244548) is [(3S,4aS,6R,8S)-3-methyl-8-pentyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c][1,3]oxazin-6-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(3S,4aS,6R,8S)-3-methyl-8-pentyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c][1,3]oxazin-6-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(3S,4aS,6R,8S)-3-methyl-8-pentyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c][1,3]oxazin-6-yl] 1H-pyrrole-2-carboxylate is CCCCC[C@H]1C[C@@H](OC(=O)c2ccc[nH]2)C[C@@H]2C[C@H](C)OCN21.
What is the InChIKey of [(3S,4aS,6R,8S)-3-methyl-8-pentyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c][1,3]oxazin-6-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is SGHXLRHVQDPMOF-LUKYLMHMSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-3-4-5-7-15-11-17(24-19(22)18-8-6-9-20-18)12-16-10-14(2)23-13-21(15)16/h6,8-9,14-17,20H,3-5,7,10-13H2,1-2H3/t14-,15-,16-,17+/m0/s1.
What are the key properties of [(3S,4aS,6R,8S)-3-methyl-8-pentyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c][1,3]oxazin-6-yl] 1H-pyrrole-2-carboxylate?
[(3S,4aS,6R,8S)-3-methyl-8-pentyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c][1,3]oxazin-6-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aS,6R,8S)-3-methyl-8-pentyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c][1,3]oxazin-6-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11244548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).