2-methylpropyl (E,5S)-6-[(2S)-2-acetyl-4,4-dimethylpyrrolidin-1-yl]-5-(1-methylcyclohexyl)-6-oxohex-3-enoate

C25H41NO4 — CID 143354007

IUPAC2-methylpropyl (E,5S)-6-[(2S)-2-acetyl-4,4-dimethylpyrrolidin-1-yl]-5-(1-methylcyclohexyl)-6-oxohex-3-enoate
SMILESCC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](/C=C/CC(=O)OCC(C)C)C1(C)CCCCC1
InChIInChI=1S/C25H41NO4/c1-18(2)16-30-22(28)12-10-11-20(25(6)13-8-7-9-14-25)23(29)26-17-24(4,5)15-21(26)19(3)27/h10-11,18,20-21H,7-9,12-17H2,1-6H3/b11-10+/t20-,21+/m1/s1
InChIKeyDWYBCAOBOWWFJR-HZYCFNBMSA-N
MW419.61 g/mol
LogP4.93
Rot. Bonds8

About 2-methylpropyl (E,5S)-6-[(2S)-2-acetyl-4,4-dimethylpyrrolidin-1-yl]-5-(1-methylcyclohexyl)-6-oxohex-3-enoate

2-methylpropyl (E,5S)-6-[(2S)-2-acetyl-4,4-dimethylpyrrolidin-1-yl]-5-(1-methylcyclohexyl)-6-oxohex-3-enoate (PubChem CID 143354007) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is 2-methylpropyl (E,5S)-6-[(2S)-2-acetyl-4,4-dimethylpyrrolidin-1-yl]-5-(1-methylcyclohexyl)-6-oxohex-3-enoate.

Molecular Properties

Compound Name2-methylpropyl (E,5S)-6-[(2S)-2-acetyl-4,4-dimethylpyrrolidin-1-yl]-5-(1-methylcyclohexyl)-6-oxohex-3-enoate
PubChem CID143354007
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Name2-methylpropyl (E,5S)-6-[(2S)-2-acetyl-4,4-dimethylpyrrolidin-1-yl]-5-(1-methylcyclohexyl)-6-oxohex-3-enoate
SMILESCC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](/C=C/CC(=O)OCC(C)C)C1(C)CCCCC1
InChIInChI=1S/C25H41NO4/c1-18(2)16-30-22(28)12-10-11-20(25(6)13-8-7-9-14-25)23(29)26-17-24(4,5)15-21(26)19(3)27/h10-11,18,20-21H,7-9,12-17H2,1-6H3/b11-10+/t20-,21+/m1/s1
InChIKeyDWYBCAOBOWWFJR-HZYCFNBMSA-N
XLogP4.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.93
H-Bond Donors ≤ 50
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 2-methylpropyl (E,5S)-6-[(2S)-2-acetyl-4,4-dimethylpyrrolidin-1-yl]-5-(1-methylcyclohexyl)-6-oxohex-3-enoate?
The IUPAC name of 2-methylpropyl (E,5S)-6-[(2S)-2-acetyl-4,4-dimethylpyrrolidin-1-yl]-5-(1-methylcyclohexyl)-6-oxohex-3-enoate (CID 143354007) is 2-methylpropyl (E,5S)-6-[(2S)-2-acetyl-4,4-dimethylpyrrolidin-1-yl]-5-(1-methylcyclohexyl)-6-oxohex-3-enoate.
What is the SMILES notation for 2-methylpropyl (E,5S)-6-[(2S)-2-acetyl-4,4-dimethylpyrrolidin-1-yl]-5-(1-methylcyclohexyl)-6-oxohex-3-enoate?
The canonical SMILES for 2-methylpropyl (E,5S)-6-[(2S)-2-acetyl-4,4-dimethylpyrrolidin-1-yl]-5-(1-methylcyclohexyl)-6-oxohex-3-enoate is CC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](/C=C/CC(=O)OCC(C)C)C1(C)CCCCC1.
What is the InChIKey of 2-methylpropyl (E,5S)-6-[(2S)-2-acetyl-4,4-dimethylpyrrolidin-1-yl]-5-(1-methylcyclohexyl)-6-oxohex-3-enoate?
The InChIKey is DWYBCAOBOWWFJR-HZYCFNBMSA-N. The full InChI is InChI=1S/C25H41NO4/c1-18(2)16-30-22(28)12-10-11-20(25(6)13-8-7-9-14-25)23(29)26-17-24(4,5)15-21(26)19(3)27/h10-11,18,20-21H,7-9,12-17H2,1-6H3/b11-10+/t20-,21+/m1/s1.
What are the key properties of 2-methylpropyl (E,5S)-6-[(2S)-2-acetyl-4,4-dimethylpyrrolidin-1-yl]-5-(1-methylcyclohexyl)-6-oxohex-3-enoate?
2-methylpropyl (E,5S)-6-[(2S)-2-acetyl-4,4-dimethylpyrrolidin-1-yl]-5-(1-methylcyclohexyl)-6-oxohex-3-enoate has a molecular weight of 419.61 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (E,5S)-6-[(2S)-2-acetyl-4,4-dimethylpyrrolidin-1-yl]-5-(1-methylcyclohexyl)-6-oxohex-3-enoate is sourced from PubChem (CID 143354007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).