2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetic acid

C10H15NO3 — CID 58442963

IUPAC2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetic acid
SMILESO=C(O)C[C@H]1CCN2C(=O)CC[C@H]2C1
InChIInChI=1S/C10H15NO3/c12-9-2-1-8-5-7(6-10(13)14)3-4-11(8)9/h7-8H,1-6H2,(H,13,14)/t7-,8-/m0/s1
InChIKeyKKHKAPNXJFJSIA-YUMQZZPRSA-N
MW197.23 g/mol
LogP0.86
Rot. Bonds2

About 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetic acid

2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetic acid (PubChem CID 58442963) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetic acid
PubChem CID58442963
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetic acid
SMILESO=C(O)C[C@H]1CCN2C(=O)CC[C@H]2C1
InChIInChI=1S/C10H15NO3/c12-9-2-1-8-5-7(6-10(13)14)3-4-11(8)9/h7-8H,1-6H2,(H,13,14)/t7-,8-/m0/s1
InChIKeyKKHKAPNXJFJSIA-YUMQZZPRSA-N
XLogP0.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetic acid?
The IUPAC name of 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetic acid (CID 58442963) is 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetic acid.
What is the SMILES notation for 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetic acid?
The canonical SMILES for 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetic acid is O=C(O)C[C@H]1CCN2C(=O)CC[C@H]2C1.
What is the InChIKey of 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetic acid?
The InChIKey is KKHKAPNXJFJSIA-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H15NO3/c12-9-2-1-8-5-7(6-10(13)14)3-4-11(8)9/h7-8H,1-6H2,(H,13,14)/t7-,8-/m0/s1.
What are the key properties of 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetic acid?
2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetic acid has a molecular weight of 197.23 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetic acid is sourced from PubChem (CID 58442963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).