(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbaldehyde

C9H14N2O2 — CID 59925725

IUPAC(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbaldehyde
SMILESN[C@H]1CC[C@H]2CC[C@@H](C=O)N2C1=O
InChIInChI=1S/C9H14N2O2/c10-8-4-3-6-1-2-7(5-12)11(6)9(8)13/h5-8H,1-4,10H2/t6-,7+,8+/m1/s1
InChIKeyMJBDLSNZDYUVCB-CSMHCCOUSA-N
MW182.22 g/mol
LogP-0.33
Rot. Bonds1

About (3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbaldehyde

(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbaldehyde (PubChem CID 59925725) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbaldehyde.

Molecular Properties

Compound Name(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbaldehyde
PubChem CID59925725
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbaldehyde
SMILESN[C@H]1CC[C@H]2CC[C@@H](C=O)N2C1=O
InChIInChI=1S/C9H14N2O2/c10-8-4-3-6-1-2-7(5-12)11(6)9(8)13/h5-8H,1-4,10H2/t6-,7+,8+/m1/s1
InChIKeyMJBDLSNZDYUVCB-CSMHCCOUSA-N
XLogP-0.33
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbaldehyde?
The IUPAC name of (3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbaldehyde (CID 59925725) is (3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbaldehyde.
What is the SMILES notation for (3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbaldehyde?
The canonical SMILES for (3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbaldehyde is N[C@H]1CC[C@H]2CC[C@@H](C=O)N2C1=O.
What is the InChIKey of (3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbaldehyde?
The InChIKey is MJBDLSNZDYUVCB-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H14N2O2/c10-8-4-3-6-1-2-7(5-12)11(6)9(8)13/h5-8H,1-4,10H2/t6-,7+,8+/m1/s1.
What are the key properties of (3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbaldehyde?
(3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbaldehyde has a molecular weight of 182.22 g/mol, XLogP of -0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbaldehyde is sourced from PubChem (CID 59925725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).