(3R)-1-[(2S,4Z,6Z)-2-(methylamino)-3-methylideneocta-4,6-dienyl]pyrrolidin-3-ol

C14H24N2O — CID 139459466

IUPAC(3R)-1-[(2S,4Z,6Z)-2-(methylamino)-3-methylideneocta-4,6-dienyl]pyrrolidin-3-ol
SMILESC=C(/C=C\C=C/C)[C@@H](CN1CC[C@@H](O)C1)NC
InChIInChI=1S/C14H24N2O/c1-4-5-6-7-12(2)14(15-3)11-16-9-8-13(17)10-16/h4-7,13-15,17H,2,8-11H2,1,3H3/b5-4-,7-6-/t13-,14-/m1/s1
InChIKeyREQWVJOHXJWRFL-GJZLLSJMSA-N
MW236.36 g/mol
LogP1.33
Rot. Bonds6

About (3R)-1-[(2S,4Z,6Z)-2-(methylamino)-3-methylideneocta-4,6-dienyl]pyrrolidin-3-ol

(3R)-1-[(2S,4Z,6Z)-2-(methylamino)-3-methylideneocta-4,6-dienyl]pyrrolidin-3-ol (PubChem CID 139459466) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is (3R)-1-[(2S,4Z,6Z)-2-(methylamino)-3-methylideneocta-4,6-dienyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[(2S,4Z,6Z)-2-(methylamino)-3-methylideneocta-4,6-dienyl]pyrrolidin-3-ol
PubChem CID139459466
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name(3R)-1-[(2S,4Z,6Z)-2-(methylamino)-3-methylideneocta-4,6-dienyl]pyrrolidin-3-ol
SMILESC=C(/C=C\C=C/C)[C@@H](CN1CC[C@@H](O)C1)NC
InChIInChI=1S/C14H24N2O/c1-4-5-6-7-12(2)14(15-3)11-16-9-8-13(17)10-16/h4-7,13-15,17H,2,8-11H2,1,3H3/b5-4-,7-6-/t13-,14-/m1/s1
InChIKeyREQWVJOHXJWRFL-GJZLLSJMSA-N
XLogP1.33
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S,4Z,6Z)-2-(methylamino)-3-methylideneocta-4,6-dienyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[(2S,4Z,6Z)-2-(methylamino)-3-methylideneocta-4,6-dienyl]pyrrolidin-3-ol (CID 139459466) is (3R)-1-[(2S,4Z,6Z)-2-(methylamino)-3-methylideneocta-4,6-dienyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[(2S,4Z,6Z)-2-(methylamino)-3-methylideneocta-4,6-dienyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[(2S,4Z,6Z)-2-(methylamino)-3-methylideneocta-4,6-dienyl]pyrrolidin-3-ol is C=C(/C=C\C=C/C)[C@@H](CN1CC[C@@H](O)C1)NC.
What is the InChIKey of (3R)-1-[(2S,4Z,6Z)-2-(methylamino)-3-methylideneocta-4,6-dienyl]pyrrolidin-3-ol?
The InChIKey is REQWVJOHXJWRFL-GJZLLSJMSA-N. The full InChI is InChI=1S/C14H24N2O/c1-4-5-6-7-12(2)14(15-3)11-16-9-8-13(17)10-16/h4-7,13-15,17H,2,8-11H2,1,3H3/b5-4-,7-6-/t13-,14-/m1/s1.
What are the key properties of (3R)-1-[(2S,4Z,6Z)-2-(methylamino)-3-methylideneocta-4,6-dienyl]pyrrolidin-3-ol?
(3R)-1-[(2S,4Z,6Z)-2-(methylamino)-3-methylideneocta-4,6-dienyl]pyrrolidin-3-ol has a molecular weight of 236.36 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S,4Z,6Z)-2-(methylamino)-3-methylideneocta-4,6-dienyl]pyrrolidin-3-ol is sourced from PubChem (CID 139459466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).