(4S)-5-methyl-4-tridecyl-3,4-dihydro-2H-pyrrole

C18H35N — CID 163023477

IUPAC(4S)-5-methyl-4-tridecyl-3,4-dihydro-2H-pyrrole
SMILESCCCCCCCCCCCCC[C@H]1CCN=C1C
InChIInChI=1S/C18H35N/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-19-17(18)2/h18H,3-16H2,1-2H3/t18-/m0/s1
InChIKeyJXIIMCBSTUJBBG-SFHVURJKSA-N
MW265.48 g/mol
LogP6.17
Rot. Bonds12

About (4S)-5-methyl-4-tridecyl-3,4-dihydro-2H-pyrrole

(4S)-5-methyl-4-tridecyl-3,4-dihydro-2H-pyrrole (PubChem CID 163023477) has the molecular formula C18H35N and a molecular weight of 265.48 g/mol. Its IUPAC name is (4S)-5-methyl-4-tridecyl-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name(4S)-5-methyl-4-tridecyl-3,4-dihydro-2H-pyrrole
PubChem CID163023477
Molecular FormulaC18H35N
Molecular Weight265.48 g/mol
Exact Mass265.28
IUPAC Name(4S)-5-methyl-4-tridecyl-3,4-dihydro-2H-pyrrole
SMILESCCCCCCCCCCCCC[C@H]1CCN=C1C
InChIInChI=1S/C18H35N/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-19-17(18)2/h18H,3-16H2,1-2H3/t18-/m0/s1
InChIKeyJXIIMCBSTUJBBG-SFHVURJKSA-N
XLogP6.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.48
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-methyl-4-tridecyl-3,4-dihydro-2H-pyrrole?
The IUPAC name of (4S)-5-methyl-4-tridecyl-3,4-dihydro-2H-pyrrole (CID 163023477) is (4S)-5-methyl-4-tridecyl-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for (4S)-5-methyl-4-tridecyl-3,4-dihydro-2H-pyrrole?
The canonical SMILES for (4S)-5-methyl-4-tridecyl-3,4-dihydro-2H-pyrrole is CCCCCCCCCCCCC[C@H]1CCN=C1C.
What is the InChIKey of (4S)-5-methyl-4-tridecyl-3,4-dihydro-2H-pyrrole?
The InChIKey is JXIIMCBSTUJBBG-SFHVURJKSA-N. The full InChI is InChI=1S/C18H35N/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-19-17(18)2/h18H,3-16H2,1-2H3/t18-/m0/s1.
What are the key properties of (4S)-5-methyl-4-tridecyl-3,4-dihydro-2H-pyrrole?
(4S)-5-methyl-4-tridecyl-3,4-dihydro-2H-pyrrole has a molecular weight of 265.48 g/mol, XLogP of 6.17, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methyl-4-tridecyl-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 163023477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).