methyl (8aR)-7-oxo-5-phenyl-2,3,8,8a-tetrahydro-1H-indolizine-6-carboxylate

C16H17NO3 — CID 101481103

IUPACmethyl (8aR)-7-oxo-5-phenyl-2,3,8,8a-tetrahydro-1H-indolizine-6-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)N2CCC[C@@H]2CC1=O
InChIInChI=1S/C16H17NO3/c1-20-16(19)14-13(18)10-12-8-5-9-17(12)15(14)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m1/s1
InChIKeyPVMYJJRVWTZMQG-GFCCVEGCSA-N
MW271.32 g/mol
LogP2.01
Rot. Bonds2

About methyl (8aR)-7-oxo-5-phenyl-2,3,8,8a-tetrahydro-1H-indolizine-6-carboxylate

methyl (8aR)-7-oxo-5-phenyl-2,3,8,8a-tetrahydro-1H-indolizine-6-carboxylate (PubChem CID 101481103) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl (8aR)-7-oxo-5-phenyl-2,3,8,8a-tetrahydro-1H-indolizine-6-carboxylate.

Molecular Properties

Compound Namemethyl (8aR)-7-oxo-5-phenyl-2,3,8,8a-tetrahydro-1H-indolizine-6-carboxylate
PubChem CID101481103
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl (8aR)-7-oxo-5-phenyl-2,3,8,8a-tetrahydro-1H-indolizine-6-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)N2CCC[C@@H]2CC1=O
InChIInChI=1S/C16H17NO3/c1-20-16(19)14-13(18)10-12-8-5-9-17(12)15(14)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m1/s1
InChIKeyPVMYJJRVWTZMQG-GFCCVEGCSA-N
XLogP2.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-oxo-6-phenyl-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 9971960
methyl (5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-1-ene-2-carboxylate
CID 68637436
methyl 6-(4-fluorophenyl)-7-oxo-2,3,5,6-tetrahydro-1H-indolizine-8-carboxylate
CID 156197067
methyl (2E)-2-(1-benzylpyrrolidin-2-ylidene)-2-phenylacetate
CID 11098844
methyl (3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 11716192
ethyl (3aS,4S)-1-benzhydryl-6-oxo-4-phenyl-3,3a,4,5-tetrahydro-2H-indole-7-carboxylate
CID 122380214
methyl (3aR,6R,7aS)-1-benzyl-6-formyl-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate
CID 134834857
benzyl (5R,6S)-6-ethyl-7-oxo-5-propyl-2,3,5,6-tetrahydro-1H-indolizine-8-carboxylate
CID 11325308
Methyl 4-[benzyl(methyl)amino]cyclohexene-1-carboxylate
CID 15496371
Butyl 8-benzyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 9796953
Methyl 8-benzyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 9838008
Methyl 8-benzyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 9881972

Frequently Asked Questions

What is the IUPAC name of methyl (8aR)-7-oxo-5-phenyl-2,3,8,8a-tetrahydro-1H-indolizine-6-carboxylate?
The IUPAC name of methyl (8aR)-7-oxo-5-phenyl-2,3,8,8a-tetrahydro-1H-indolizine-6-carboxylate (CID 101481103) is methyl (8aR)-7-oxo-5-phenyl-2,3,8,8a-tetrahydro-1H-indolizine-6-carboxylate.
What is the SMILES notation for methyl (8aR)-7-oxo-5-phenyl-2,3,8,8a-tetrahydro-1H-indolizine-6-carboxylate?
The canonical SMILES for methyl (8aR)-7-oxo-5-phenyl-2,3,8,8a-tetrahydro-1H-indolizine-6-carboxylate is COC(=O)C1=C(c2ccccc2)N2CCC[C@@H]2CC1=O.
What is the InChIKey of methyl (8aR)-7-oxo-5-phenyl-2,3,8,8a-tetrahydro-1H-indolizine-6-carboxylate?
The InChIKey is PVMYJJRVWTZMQG-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17NO3/c1-20-16(19)14-13(18)10-12-8-5-9-17(12)15(14)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m1/s1.
What are the key properties of methyl (8aR)-7-oxo-5-phenyl-2,3,8,8a-tetrahydro-1H-indolizine-6-carboxylate?
methyl (8aR)-7-oxo-5-phenyl-2,3,8,8a-tetrahydro-1H-indolizine-6-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8aR)-7-oxo-5-phenyl-2,3,8,8a-tetrahydro-1H-indolizine-6-carboxylate is sourced from PubChem (CID 101481103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).