methyl (8aS)-3-oxo-2-propan-2-yl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-8-carboxylate

C12H20N2O3 — CID 158591739

IUPACmethyl (8aS)-3-oxo-2-propan-2-yl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-8-carboxylate
SMILESCOC(=O)C1CCCN2C(=O)N(C(C)C)C[C@H]12
InChIInChI=1S/C12H20N2O3/c1-8(2)14-7-10-9(11(15)17-3)5-4-6-13(10)12(14)16/h8-10H,4-7H2,1-3H3/t9?,10-/m1/s1
InChIKeyDJIOMPZGTSBBDS-QVDQXJPCSA-N
MW240.30 g/mol
LogP1.08
Rot. Bonds2

About methyl (8aS)-3-oxo-2-propan-2-yl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-8-carboxylate

methyl (8aS)-3-oxo-2-propan-2-yl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-8-carboxylate (PubChem CID 158591739) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (8aS)-3-oxo-2-propan-2-yl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl (8aS)-3-oxo-2-propan-2-yl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-8-carboxylate
PubChem CID158591739
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Namemethyl (8aS)-3-oxo-2-propan-2-yl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-8-carboxylate
SMILESCOC(=O)C1CCCN2C(=O)N(C(C)C)C[C@H]12
InChIInChI=1S/C12H20N2O3/c1-8(2)14-7-10-9(11(15)17-3)5-4-6-13(10)12(14)16/h8-10H,4-7H2,1-3H3/t9?,10-/m1/s1
InChIKeyDJIOMPZGTSBBDS-QVDQXJPCSA-N
XLogP1.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (8aS)-3-oxo-2-propan-2-yl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-8-carboxylate with MolForge

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Related Compounds

methyl (1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 10921169
methyl 2-pyrrolidin-1-ylcyclohexane-1-carboxylate
CID 14350171
methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate
CID 139616358
trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate
CID 131114083
methyl (2R,3S)-1-methyl-2-phenylpiperidine-3-carboxylate
CID 150173428
methyl 4-(methylamino)-1-propan-2-ylpiperidine-3-carboxylate
CID 112710580
methyl 2-(1-hydroxyethyl)cyclopentane-1-carboxylate
CID 89342886
methyl 8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22944649
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
(8S,8aR)-8-acetyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 131856644
ethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate
CID 91342907
trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate
CID 6932414

Frequently Asked Questions

What is the IUPAC name of methyl (8aS)-3-oxo-2-propan-2-yl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-8-carboxylate?
The IUPAC name of methyl (8aS)-3-oxo-2-propan-2-yl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-8-carboxylate (CID 158591739) is methyl (8aS)-3-oxo-2-propan-2-yl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-8-carboxylate.
What is the SMILES notation for methyl (8aS)-3-oxo-2-propan-2-yl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-8-carboxylate?
The canonical SMILES for methyl (8aS)-3-oxo-2-propan-2-yl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-8-carboxylate is COC(=O)C1CCCN2C(=O)N(C(C)C)C[C@H]12.
What is the InChIKey of methyl (8aS)-3-oxo-2-propan-2-yl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-8-carboxylate?
The InChIKey is DJIOMPZGTSBBDS-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-8(2)14-7-10-9(11(15)17-3)5-4-6-13(10)12(14)16/h8-10H,4-7H2,1-3H3/t9?,10-/m1/s1.
What are the key properties of methyl (8aS)-3-oxo-2-propan-2-yl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-8-carboxylate?
methyl (8aS)-3-oxo-2-propan-2-yl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-8-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8aS)-3-oxo-2-propan-2-yl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-8-carboxylate is sourced from PubChem (CID 158591739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).