(2R,4S)-4-hexyl-2-phenyl-1-prop-2-enylpyrrolidine

C19H29N — CID 102028978

IUPAC(2R,4S)-4-hexyl-2-phenyl-1-prop-2-enylpyrrolidine
SMILESC=CCN1C[C@@H](CCCCCC)C[C@@H]1c1ccccc1
InChIInChI=1S/C19H29N/c1-3-5-6-8-11-17-15-19(20(16-17)14-4-2)18-12-9-7-10-13-18/h4,7,9-10,12-13,17,19H,2-3,5-6,8,11,14-16H2,1H3/t17-,19+/m0/s1
InChIKeyVLDHFBKMZRHIKI-PKOBYXMFSA-N
MW271.45 g/mol
LogP5.21
Rot. Bonds8

About (2R,4S)-4-hexyl-2-phenyl-1-prop-2-enylpyrrolidine

(2R,4S)-4-hexyl-2-phenyl-1-prop-2-enylpyrrolidine (PubChem CID 102028978) has the molecular formula C19H29N and a molecular weight of 271.45 g/mol. Its IUPAC name is (2R,4S)-4-hexyl-2-phenyl-1-prop-2-enylpyrrolidine.

Molecular Properties

Compound Name(2R,4S)-4-hexyl-2-phenyl-1-prop-2-enylpyrrolidine
PubChem CID102028978
Molecular FormulaC19H29N
Molecular Weight271.45 g/mol
Exact Mass271.23
IUPAC Name(2R,4S)-4-hexyl-2-phenyl-1-prop-2-enylpyrrolidine
SMILESC=CCN1C[C@@H](CCCCCC)C[C@@H]1c1ccccc1
InChIInChI=1S/C19H29N/c1-3-5-6-8-11-17-15-19(20(16-17)14-4-2)18-12-9-7-10-13-18/h4,7,9-10,12-13,17,19H,2-3,5-6,8,11,14-16H2,1H3/t17-,19+/m0/s1
InChIKeyVLDHFBKMZRHIKI-PKOBYXMFSA-N
XLogP5.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 11034663
1-[(4-chlorophenyl)methyl]-4-ethyl-2-phenylpyrrolidine
CID 173455134
(4R,6R,8R)-8-hexyl-4,6-diphenyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazin-1-one
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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-hexyl-2-phenyl-1-prop-2-enylpyrrolidine?
The IUPAC name of (2R,4S)-4-hexyl-2-phenyl-1-prop-2-enylpyrrolidine (CID 102028978) is (2R,4S)-4-hexyl-2-phenyl-1-prop-2-enylpyrrolidine.
What is the SMILES notation for (2R,4S)-4-hexyl-2-phenyl-1-prop-2-enylpyrrolidine?
The canonical SMILES for (2R,4S)-4-hexyl-2-phenyl-1-prop-2-enylpyrrolidine is C=CCN1C[C@@H](CCCCCC)C[C@@H]1c1ccccc1.
What is the InChIKey of (2R,4S)-4-hexyl-2-phenyl-1-prop-2-enylpyrrolidine?
The InChIKey is VLDHFBKMZRHIKI-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H29N/c1-3-5-6-8-11-17-15-19(20(16-17)14-4-2)18-12-9-7-10-13-18/h4,7,9-10,12-13,17,19H,2-3,5-6,8,11,14-16H2,1H3/t17-,19+/m0/s1.
What are the key properties of (2R,4S)-4-hexyl-2-phenyl-1-prop-2-enylpyrrolidine?
(2R,4S)-4-hexyl-2-phenyl-1-prop-2-enylpyrrolidine has a molecular weight of 271.45 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-hexyl-2-phenyl-1-prop-2-enylpyrrolidine is sourced from PubChem (CID 102028978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).