(3S,4R)-4-(4-cyclohexa-2,4-dien-1-ylbutyl)-1-methylpyrrolidin-3-ol

C15H25NO — CID 163789180

IUPAC(3S,4R)-4-(4-cyclohexa-2,4-dien-1-ylbutyl)-1-methylpyrrolidin-3-ol
SMILESCN1C[C@@H](CCCCC2C=CC=CC2)[C@H](O)C1
InChIInChI=1S/C15H25NO/c1-16-11-14(15(17)12-16)10-6-5-9-13-7-3-2-4-8-13/h2-4,7,13-15,17H,5-6,8-12H2,1H3/t13?,14-,15-/m1/s1
InChIKeyMVFASTSUTWDJTF-JVIGXAJISA-N
MW235.37 g/mol
LogP2.60
Rot. Bonds5

About (3S,4R)-4-(4-cyclohexa-2,4-dien-1-ylbutyl)-1-methylpyrrolidin-3-ol

(3S,4R)-4-(4-cyclohexa-2,4-dien-1-ylbutyl)-1-methylpyrrolidin-3-ol (PubChem CID 163789180) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is (3S,4R)-4-(4-cyclohexa-2,4-dien-1-ylbutyl)-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(4-cyclohexa-2,4-dien-1-ylbutyl)-1-methylpyrrolidin-3-ol
PubChem CID163789180
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name(3S,4R)-4-(4-cyclohexa-2,4-dien-1-ylbutyl)-1-methylpyrrolidin-3-ol
SMILESCN1C[C@@H](CCCCC2C=CC=CC2)[C@H](O)C1
InChIInChI=1S/C15H25NO/c1-16-11-14(15(17)12-16)10-6-5-9-13-7-3-2-4-8-13/h2-4,7,13-15,17H,5-6,8-12H2,1H3/t13?,14-,15-/m1/s1
InChIKeyMVFASTSUTWDJTF-JVIGXAJISA-N
XLogP2.60
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3S,4R)-4-(4-cyclohexa-2,4-dien-1-ylbutyl)-1-methylpyrrolidin-3-ol?
The IUPAC name of (3S,4R)-4-(4-cyclohexa-2,4-dien-1-ylbutyl)-1-methylpyrrolidin-3-ol (CID 163789180) is (3S,4R)-4-(4-cyclohexa-2,4-dien-1-ylbutyl)-1-methylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-4-(4-cyclohexa-2,4-dien-1-ylbutyl)-1-methylpyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-4-(4-cyclohexa-2,4-dien-1-ylbutyl)-1-methylpyrrolidin-3-ol is CN1C[C@@H](CCCCC2C=CC=CC2)[C@H](O)C1.
What is the InChIKey of (3S,4R)-4-(4-cyclohexa-2,4-dien-1-ylbutyl)-1-methylpyrrolidin-3-ol?
The InChIKey is MVFASTSUTWDJTF-JVIGXAJISA-N. The full InChI is InChI=1S/C15H25NO/c1-16-11-14(15(17)12-16)10-6-5-9-13-7-3-2-4-8-13/h2-4,7,13-15,17H,5-6,8-12H2,1H3/t13?,14-,15-/m1/s1.
What are the key properties of (3S,4R)-4-(4-cyclohexa-2,4-dien-1-ylbutyl)-1-methylpyrrolidin-3-ol?
(3S,4R)-4-(4-cyclohexa-2,4-dien-1-ylbutyl)-1-methylpyrrolidin-3-ol has a molecular weight of 235.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-cyclohexa-2,4-dien-1-ylbutyl)-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 163789180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).