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

C16H31N — CID 163193866

IUPAC(4S)-5-methyl-4-undecyl-3,4-dihydro-2H-pyrrole
SMILESCCCCCCCCCCC[C@H]1CCN=C1C
InChIInChI=1S/C16H31N/c1-3-4-5-6-7-8-9-10-11-12-16-13-14-17-15(16)2/h16H,3-14H2,1-2H3/t16-/m0/s1
InChIKeyIKFDGHCSVKCHBZ-INIZCTEOSA-N
MW237.43 g/mol
LogP5.39
Rot. Bonds10

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

(4S)-5-methyl-4-undecyl-3,4-dihydro-2H-pyrrole (PubChem CID 163193866) has the molecular formula C16H31N and a molecular weight of 237.43 g/mol. Its IUPAC name is (4S)-5-methyl-4-undecyl-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name(4S)-5-methyl-4-undecyl-3,4-dihydro-2H-pyrrole
PubChem CID163193866
Molecular FormulaC16H31N
Molecular Weight237.43 g/mol
Exact Mass237.25
IUPAC Name(4S)-5-methyl-4-undecyl-3,4-dihydro-2H-pyrrole
SMILESCCCCCCCCCCC[C@H]1CCN=C1C
InChIInChI=1S/C16H31N/c1-3-4-5-6-7-8-9-10-11-12-16-13-14-17-15(16)2/h16H,3-14H2,1-2H3/t16-/m0/s1
InChIKeyIKFDGHCSVKCHBZ-INIZCTEOSA-N
XLogP5.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500237.43
LogP ≤ 55.39
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-undecyl-3,4-dihydro-2H-pyrrole?
The IUPAC name of (4S)-5-methyl-4-undecyl-3,4-dihydro-2H-pyrrole (CID 163193866) is (4S)-5-methyl-4-undecyl-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for (4S)-5-methyl-4-undecyl-3,4-dihydro-2H-pyrrole?
The canonical SMILES for (4S)-5-methyl-4-undecyl-3,4-dihydro-2H-pyrrole is CCCCCCCCCCC[C@H]1CCN=C1C.
What is the InChIKey of (4S)-5-methyl-4-undecyl-3,4-dihydro-2H-pyrrole?
The InChIKey is IKFDGHCSVKCHBZ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H31N/c1-3-4-5-6-7-8-9-10-11-12-16-13-14-17-15(16)2/h16H,3-14H2,1-2H3/t16-/m0/s1.
What are the key properties of (4S)-5-methyl-4-undecyl-3,4-dihydro-2H-pyrrole?
(4S)-5-methyl-4-undecyl-3,4-dihydro-2H-pyrrole has a molecular weight of 237.43 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methyl-4-undecyl-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 163193866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).