(3R,4R)-1-acetyl-N-[(4E,6E)-7-chloroocta-4,6-dienyl]-4-methylpyrrolidine-3-carboxamide

C16H25ClN2O2 — CID 178170644

IUPAC(3R,4R)-1-acetyl-N-[(4E,6E)-7-chloroocta-4,6-dienyl]-4-methylpyrrolidine-3-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)NCCC/C=C/C=C(\C)Cl)[C@@H](C)C1
InChIInChI=1S/C16H25ClN2O2/c1-12-10-19(14(3)20)11-15(12)16(21)18-9-7-5-4-6-8-13(2)17/h4,6,8,12,15H,5,7,9-11H2,1-3H3,(H,18,21)/b6-4+,13-8+/t12-,15-/m0/s1
InChIKeyIKPFEJKPXIPOIM-UIGLEYLOSA-N
MW312.84 g/mol
LogP2.70
Rot. Bonds6

About (3R,4R)-1-acetyl-N-[(4E,6E)-7-chloroocta-4,6-dienyl]-4-methylpyrrolidine-3-carboxamide

(3R,4R)-1-acetyl-N-[(4E,6E)-7-chloroocta-4,6-dienyl]-4-methylpyrrolidine-3-carboxamide (PubChem CID 178170644) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is (3R,4R)-1-acetyl-N-[(4E,6E)-7-chloroocta-4,6-dienyl]-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-acetyl-N-[(4E,6E)-7-chloroocta-4,6-dienyl]-4-methylpyrrolidine-3-carboxamide
PubChem CID178170644
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name(3R,4R)-1-acetyl-N-[(4E,6E)-7-chloroocta-4,6-dienyl]-4-methylpyrrolidine-3-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)NCCC/C=C/C=C(\C)Cl)[C@@H](C)C1
InChIInChI=1S/C16H25ClN2O2/c1-12-10-19(14(3)20)11-15(12)16(21)18-9-7-5-4-6-8-13(2)17/h4,6,8,12,15H,5,7,9-11H2,1-3H3,(H,18,21)/b6-4+,13-8+/t12-,15-/m0/s1
InChIKeyIKPFEJKPXIPOIM-UIGLEYLOSA-N
XLogP2.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-acetyl-N-[(4E,6E)-7-chloroocta-4,6-dienyl]-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-1-acetyl-N-[(4E,6E)-7-chloroocta-4,6-dienyl]-4-methylpyrrolidine-3-carboxamide (CID 178170644) is (3R,4R)-1-acetyl-N-[(4E,6E)-7-chloroocta-4,6-dienyl]-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-1-acetyl-N-[(4E,6E)-7-chloroocta-4,6-dienyl]-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-1-acetyl-N-[(4E,6E)-7-chloroocta-4,6-dienyl]-4-methylpyrrolidine-3-carboxamide is CC(=O)N1C[C@H](C(=O)NCCC/C=C/C=C(\C)Cl)[C@@H](C)C1.
What is the InChIKey of (3R,4R)-1-acetyl-N-[(4E,6E)-7-chloroocta-4,6-dienyl]-4-methylpyrrolidine-3-carboxamide?
The InChIKey is IKPFEJKPXIPOIM-UIGLEYLOSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-12-10-19(14(3)20)11-15(12)16(21)18-9-7-5-4-6-8-13(2)17/h4,6,8,12,15H,5,7,9-11H2,1-3H3,(H,18,21)/b6-4+,13-8+/t12-,15-/m0/s1.
What are the key properties of (3R,4R)-1-acetyl-N-[(4E,6E)-7-chloroocta-4,6-dienyl]-4-methylpyrrolidine-3-carboxamide?
(3R,4R)-1-acetyl-N-[(4E,6E)-7-chloroocta-4,6-dienyl]-4-methylpyrrolidine-3-carboxamide has a molecular weight of 312.84 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-acetyl-N-[(4E,6E)-7-chloroocta-4,6-dienyl]-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 178170644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).