tert-butyl (3S,6S,8aR)-6-(benzylamino)-5-oxo-6-prop-2-enyl-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate

C23H32N2O3 — CID 134970466

IUPACtert-butyl (3S,6S,8aR)-6-(benzylamino)-5-oxo-6-prop-2-enyl-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate
SMILESC=CC[C@@]1(NCc2ccccc2)CC[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C23H32N2O3/c1-5-14-23(24-16-17-9-7-6-8-10-17)15-13-18-11-12-19(25(18)21(23)27)20(26)28-22(2,3)4/h5-10,18-19,24H,1,11-16H2,2-4H3/t18-,19+,23-/m1/s1
InChIKeyIZXZVUSWLRGBGK-SELNLUPBSA-N
MW384.52 g/mol
LogP3.59
Rot. Bonds6

About tert-butyl (3S,6S,8aR)-6-(benzylamino)-5-oxo-6-prop-2-enyl-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate

tert-butyl (3S,6S,8aR)-6-(benzylamino)-5-oxo-6-prop-2-enyl-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate (PubChem CID 134970466) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is tert-butyl (3S,6S,8aR)-6-(benzylamino)-5-oxo-6-prop-2-enyl-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,6S,8aR)-6-(benzylamino)-5-oxo-6-prop-2-enyl-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate
PubChem CID134970466
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Nametert-butyl (3S,6S,8aR)-6-(benzylamino)-5-oxo-6-prop-2-enyl-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate
SMILESC=CC[C@@]1(NCc2ccccc2)CC[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C23H32N2O3/c1-5-14-23(24-16-17-9-7-6-8-10-17)15-13-18-11-12-19(25(18)21(23)27)20(26)28-22(2,3)4/h5-10,18-19,24H,1,11-16H2,2-4H3/t18-,19+,23-/m1/s1
InChIKeyIZXZVUSWLRGBGK-SELNLUPBSA-N
XLogP3.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6S,8aR)-6-(benzylamino)-5-oxo-6-prop-2-enyl-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate?
The IUPAC name of tert-butyl (3S,6S,8aR)-6-(benzylamino)-5-oxo-6-prop-2-enyl-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate (CID 134970466) is tert-butyl (3S,6S,8aR)-6-(benzylamino)-5-oxo-6-prop-2-enyl-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,6S,8aR)-6-(benzylamino)-5-oxo-6-prop-2-enyl-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate?
The canonical SMILES for tert-butyl (3S,6S,8aR)-6-(benzylamino)-5-oxo-6-prop-2-enyl-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate is C=CC[C@@]1(NCc2ccccc2)CC[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O.
What is the InChIKey of tert-butyl (3S,6S,8aR)-6-(benzylamino)-5-oxo-6-prop-2-enyl-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate?
The InChIKey is IZXZVUSWLRGBGK-SELNLUPBSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-5-14-23(24-16-17-9-7-6-8-10-17)15-13-18-11-12-19(25(18)21(23)27)20(26)28-22(2,3)4/h5-10,18-19,24H,1,11-16H2,2-4H3/t18-,19+,23-/m1/s1.
What are the key properties of tert-butyl (3S,6S,8aR)-6-(benzylamino)-5-oxo-6-prop-2-enyl-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate?
tert-butyl (3S,6S,8aR)-6-(benzylamino)-5-oxo-6-prop-2-enyl-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6S,8aR)-6-(benzylamino)-5-oxo-6-prop-2-enyl-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate is sourced from PubChem (CID 134970466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).