2-methylpropyl (E,5R)-6-(2-acetyl-4-methylpyrrolidin-1-yl)-5-cyclohexyl-6-oxohex-3-enoate

C23H37NO4 — CID 143361639

IUPAC2-methylpropyl (E,5R)-6-(2-acetyl-4-methylpyrrolidin-1-yl)-5-cyclohexyl-6-oxohex-3-enoate
SMILESCC(=O)C1CC(C)CN1C(=O)[C@@H](/C=C/CC(=O)OCC(C)C)C1CCCCC1
InChIInChI=1S/C23H37NO4/c1-16(2)15-28-22(26)12-8-11-20(19-9-6-5-7-10-19)23(27)24-14-17(3)13-21(24)18(4)25/h8,11,16-17,19-21H,5-7,9-10,12-15H2,1-4H3/b11-8+/t17?,20-,21?/m0/s1
InChIKeyDEZSZQDIYUNIFX-TYODKHPKSA-N
MW391.55 g/mol
LogP4.15
Rot. Bonds8

About 2-methylpropyl (E,5R)-6-(2-acetyl-4-methylpyrrolidin-1-yl)-5-cyclohexyl-6-oxohex-3-enoate

2-methylpropyl (E,5R)-6-(2-acetyl-4-methylpyrrolidin-1-yl)-5-cyclohexyl-6-oxohex-3-enoate (PubChem CID 143361639) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is 2-methylpropyl (E,5R)-6-(2-acetyl-4-methylpyrrolidin-1-yl)-5-cyclohexyl-6-oxohex-3-enoate.

Molecular Properties

Compound Name2-methylpropyl (E,5R)-6-(2-acetyl-4-methylpyrrolidin-1-yl)-5-cyclohexyl-6-oxohex-3-enoate
PubChem CID143361639
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Name2-methylpropyl (E,5R)-6-(2-acetyl-4-methylpyrrolidin-1-yl)-5-cyclohexyl-6-oxohex-3-enoate
SMILESCC(=O)C1CC(C)CN1C(=O)[C@@H](/C=C/CC(=O)OCC(C)C)C1CCCCC1
InChIInChI=1S/C23H37NO4/c1-16(2)15-28-22(26)12-8-11-20(19-9-6-5-7-10-19)23(27)24-14-17(3)13-21(24)18(4)25/h8,11,16-17,19-21H,5-7,9-10,12-15H2,1-4H3/b11-8+/t17?,20-,21?/m0/s1
InChIKeyDEZSZQDIYUNIFX-TYODKHPKSA-N
XLogP4.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.55
LogP ≤ 54.15
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,5R)-6-(2-acetyl-4-methylpyrrolidin-1-yl)-5-cyclohexyl-6-oxohex-3-enoate?
The IUPAC name of 2-methylpropyl (E,5R)-6-(2-acetyl-4-methylpyrrolidin-1-yl)-5-cyclohexyl-6-oxohex-3-enoate (CID 143361639) is 2-methylpropyl (E,5R)-6-(2-acetyl-4-methylpyrrolidin-1-yl)-5-cyclohexyl-6-oxohex-3-enoate.
What is the SMILES notation for 2-methylpropyl (E,5R)-6-(2-acetyl-4-methylpyrrolidin-1-yl)-5-cyclohexyl-6-oxohex-3-enoate?
The canonical SMILES for 2-methylpropyl (E,5R)-6-(2-acetyl-4-methylpyrrolidin-1-yl)-5-cyclohexyl-6-oxohex-3-enoate is CC(=O)C1CC(C)CN1C(=O)[C@@H](/C=C/CC(=O)OCC(C)C)C1CCCCC1.
What is the InChIKey of 2-methylpropyl (E,5R)-6-(2-acetyl-4-methylpyrrolidin-1-yl)-5-cyclohexyl-6-oxohex-3-enoate?
The InChIKey is DEZSZQDIYUNIFX-TYODKHPKSA-N. The full InChI is InChI=1S/C23H37NO4/c1-16(2)15-28-22(26)12-8-11-20(19-9-6-5-7-10-19)23(27)24-14-17(3)13-21(24)18(4)25/h8,11,16-17,19-21H,5-7,9-10,12-15H2,1-4H3/b11-8+/t17?,20-,21?/m0/s1.
What are the key properties of 2-methylpropyl (E,5R)-6-(2-acetyl-4-methylpyrrolidin-1-yl)-5-cyclohexyl-6-oxohex-3-enoate?
2-methylpropyl (E,5R)-6-(2-acetyl-4-methylpyrrolidin-1-yl)-5-cyclohexyl-6-oxohex-3-enoate has a molecular weight of 391.55 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (E,5R)-6-(2-acetyl-4-methylpyrrolidin-1-yl)-5-cyclohexyl-6-oxohex-3-enoate is sourced from PubChem (CID 143361639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).