methyl 5-[(8aS)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]pentanoate

C14H21NO3 — CID 101412078

IUPACmethyl 5-[(8aS)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]pentanoate
SMILESCOC(=O)CCCCC1=CC(=O)N2CCC[C@H]2C1
InChIInChI=1S/C14H21NO3/c1-18-14(17)7-3-2-5-11-9-12-6-4-8-15(12)13(16)10-11/h10,12H,2-9H2,1H3/t12-/m0/s1
InChIKeyHSGFUWLOKKKPDC-LBPRGKRZSA-N
MW251.33 g/mol
LogP2.04
Rot. Bonds5

About methyl 5-[(8aS)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]pentanoate

methyl 5-[(8aS)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]pentanoate (PubChem CID 101412078) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 5-[(8aS)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(8aS)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]pentanoate
PubChem CID101412078
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 5-[(8aS)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]pentanoate
SMILESCOC(=O)CCCCC1=CC(=O)N2CCC[C@H]2C1
InChIInChI=1S/C14H21NO3/c1-18-14(17)7-3-2-5-11-9-12-6-4-8-15(12)13(16)10-11/h10,12H,2-9H2,1H3/t12-/m0/s1
InChIKeyHSGFUWLOKKKPDC-LBPRGKRZSA-N
XLogP2.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate
CID 16680383
Methyl 2-(2-methoxycarbonylcyclohexen-1-yl)-2,5-dihydropyrrole-1-carboxylate
CID 135001411
ethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate
CID 135055364
methyl 7-[(2S)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate
CID 155806778
methyl 7-[(2R)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate
CID 155814432
Dimethyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 68252859
Methyl 2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
CID 139432028
methyl (3S,8aR)-5-oxo-6-propyl-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 155663923
methyl 7-methyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 170258431
methyl (3S,8aR)-7-methyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 170258457
ethyl 2-[(8S)-3-oxo-5,6,7,8-tetrahydropyrrolizin-1-yl]acetate
CID 10081816
methyl (3E)-3-[(8aS)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-ylidene]propanoate
CID 11148788

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(8aS)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]pentanoate?
The IUPAC name of methyl 5-[(8aS)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]pentanoate (CID 101412078) is methyl 5-[(8aS)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]pentanoate.
What is the SMILES notation for methyl 5-[(8aS)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]pentanoate?
The canonical SMILES for methyl 5-[(8aS)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]pentanoate is COC(=O)CCCCC1=CC(=O)N2CCC[C@H]2C1.
What is the InChIKey of methyl 5-[(8aS)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]pentanoate?
The InChIKey is HSGFUWLOKKKPDC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO3/c1-18-14(17)7-3-2-5-11-9-12-6-4-8-15(12)13(16)10-11/h10,12H,2-9H2,1H3/t12-/m0/s1.
What are the key properties of methyl 5-[(8aS)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]pentanoate?
methyl 5-[(8aS)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]pentanoate has a molecular weight of 251.33 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(8aS)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]pentanoate is sourced from PubChem (CID 101412078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).