tert-butyl (1S,3R,8R,8aR)-8-acetamido-7-oxo-1-[(Z)-prop-1-enyl]-2,3,5,6,8,8a-hexahydro-1H-indolizine-3-carboxylate

C18H28N2O4 — CID 142059098

IUPACtert-butyl (1S,3R,8R,8aR)-8-acetamido-7-oxo-1-[(Z)-prop-1-enyl]-2,3,5,6,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESC/C=C\[C@@H]1C[C@H](C(=O)OC(C)(C)C)N2CCC(=O)[C@H](NC(C)=O)[C@@H]12
InChIInChI=1S/C18H28N2O4/c1-6-7-12-10-13(17(23)24-18(3,4)5)20-9-8-14(22)15(16(12)20)19-11(2)21/h6-7,12-13,15-16H,8-10H2,1-5H3,(H,19,21)/b7-6-/t12-,13-,15+,16-/m1/s1
InChIKeyOFTUUJOERRVQRR-MIOIKRRZSA-N
MW336.43 g/mol
LogP1.44
Rot. Bonds3

About tert-butyl (1S,3R,8R,8aR)-8-acetamido-7-oxo-1-[(Z)-prop-1-enyl]-2,3,5,6,8,8a-hexahydro-1H-indolizine-3-carboxylate

tert-butyl (1S,3R,8R,8aR)-8-acetamido-7-oxo-1-[(Z)-prop-1-enyl]-2,3,5,6,8,8a-hexahydro-1H-indolizine-3-carboxylate (PubChem CID 142059098) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl (1S,3R,8R,8aR)-8-acetamido-7-oxo-1-[(Z)-prop-1-enyl]-2,3,5,6,8,8a-hexahydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R,8R,8aR)-8-acetamido-7-oxo-1-[(Z)-prop-1-enyl]-2,3,5,6,8,8a-hexahydro-1H-indolizine-3-carboxylate
PubChem CID142059098
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nametert-butyl (1S,3R,8R,8aR)-8-acetamido-7-oxo-1-[(Z)-prop-1-enyl]-2,3,5,6,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESC/C=C\[C@@H]1C[C@H](C(=O)OC(C)(C)C)N2CCC(=O)[C@H](NC(C)=O)[C@@H]12
InChIInChI=1S/C18H28N2O4/c1-6-7-12-10-13(17(23)24-18(3,4)5)20-9-8-14(22)15(16(12)20)19-11(2)21/h6-7,12-13,15-16H,8-10H2,1-5H3,(H,19,21)/b7-6-/t12-,13-,15+,16-/m1/s1
InChIKeyOFTUUJOERRVQRR-MIOIKRRZSA-N
XLogP1.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,3R,8R,8aR)-8-acetamido-7-oxo-1-[(Z)-prop-1-enyl]-2,3,5,6,8,8a-hexahydro-1H-indolizine-3-carboxylate with MolForge

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Related Compounds

ditert-butyl (2R,4S,5R)-5-[(1S)-1-acetamido-2-oxoethyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 142059031
ditert-butyl (2R,4S,5R)-5-[(1R)-1-acetamido-2-oxoethyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 142059147
ditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 90850924
ditert-butyl (2S,4S,5R)-5-[(1R)-1-acetamido-3-ethyl-2-oxopentyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 57172565
ditert-butyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methyl-2-prop-2-enoxypent-4-enyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 90847704
ditert-butyl (2R,4S,5R)-5-acetamido-5-[(2R)-2-hydroxybutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 90708293
tert-butyl 1-hydroxypyrrolidine-2-carboxylate
CID 22666904
tert-butyl (2S)-5-oxo-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidine-2-carboxylate
CID 101229570
tert-butyl (3S,7S,8S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylate
CID 46894506
1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate
CID 10778512
ditert-butyl (2R)-4-oxopiperidine-1,2-dicarboxylate
CID 118595373
ditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 142059057

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R,8R,8aR)-8-acetamido-7-oxo-1-[(Z)-prop-1-enyl]-2,3,5,6,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The IUPAC name of tert-butyl (1S,3R,8R,8aR)-8-acetamido-7-oxo-1-[(Z)-prop-1-enyl]-2,3,5,6,8,8a-hexahydro-1H-indolizine-3-carboxylate (CID 142059098) is tert-butyl (1S,3R,8R,8aR)-8-acetamido-7-oxo-1-[(Z)-prop-1-enyl]-2,3,5,6,8,8a-hexahydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R,8R,8aR)-8-acetamido-7-oxo-1-[(Z)-prop-1-enyl]-2,3,5,6,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The canonical SMILES for tert-butyl (1S,3R,8R,8aR)-8-acetamido-7-oxo-1-[(Z)-prop-1-enyl]-2,3,5,6,8,8a-hexahydro-1H-indolizine-3-carboxylate is C/C=C\[C@@H]1C[C@H](C(=O)OC(C)(C)C)N2CCC(=O)[C@H](NC(C)=O)[C@@H]12.
What is the InChIKey of tert-butyl (1S,3R,8R,8aR)-8-acetamido-7-oxo-1-[(Z)-prop-1-enyl]-2,3,5,6,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The InChIKey is OFTUUJOERRVQRR-MIOIKRRZSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-6-7-12-10-13(17(23)24-18(3,4)5)20-9-8-14(22)15(16(12)20)19-11(2)21/h6-7,12-13,15-16H,8-10H2,1-5H3,(H,19,21)/b7-6-/t12-,13-,15+,16-/m1/s1.
What are the key properties of tert-butyl (1S,3R,8R,8aR)-8-acetamido-7-oxo-1-[(Z)-prop-1-enyl]-2,3,5,6,8,8a-hexahydro-1H-indolizine-3-carboxylate?
tert-butyl (1S,3R,8R,8aR)-8-acetamido-7-oxo-1-[(Z)-prop-1-enyl]-2,3,5,6,8,8a-hexahydro-1H-indolizine-3-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R,8R,8aR)-8-acetamido-7-oxo-1-[(Z)-prop-1-enyl]-2,3,5,6,8,8a-hexahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 142059098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).