(3S)-1-[(1R)-1-cyclohepta-1,3-dien-6-yn-1-ylpropyl]pyrrolidin-3-ol

C14H19NO — CID 129171629

IUPAC(3S)-1-[(1R)-1-cyclohepta-1,3-dien-6-yn-1-ylpropyl]pyrrolidin-3-ol
SMILESCC[C@H](C1=CC=CCC#C1)N1CC[C@H](O)C1
InChIInChI=1S/C14H19NO/c1-2-14(15-10-9-13(16)11-15)12-7-5-3-4-6-8-12/h3,5,7,13-14,16H,2,4,9-11H2,1H3/t13-,14+/m0/s1
InChIKeyNKILZJOEKCJFNG-UONOGXRCSA-N
MW217.31 g/mol
LogP1.72
Rot. Bonds3

About (3S)-1-[(1R)-1-cyclohepta-1,3-dien-6-yn-1-ylpropyl]pyrrolidin-3-ol

(3S)-1-[(1R)-1-cyclohepta-1,3-dien-6-yn-1-ylpropyl]pyrrolidin-3-ol (PubChem CID 129171629) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (3S)-1-[(1R)-1-cyclohepta-1,3-dien-6-yn-1-ylpropyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(1R)-1-cyclohepta-1,3-dien-6-yn-1-ylpropyl]pyrrolidin-3-ol
PubChem CID129171629
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(3S)-1-[(1R)-1-cyclohepta-1,3-dien-6-yn-1-ylpropyl]pyrrolidin-3-ol
SMILESCC[C@H](C1=CC=CCC#C1)N1CC[C@H](O)C1
InChIInChI=1S/C14H19NO/c1-2-14(15-10-9-13(16)11-15)12-7-5-3-4-6-8-12/h3,5,7,13-14,16H,2,4,9-11H2,1H3/t13-,14+/m0/s1
InChIKeyNKILZJOEKCJFNG-UONOGXRCSA-N
XLogP1.72
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-1-[(1R)-1-cyclohepta-1,3-dien-6-yn-1-ylpropyl]pyrrolidin-3-ol with MolForge

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Related Compounds

(3R)-1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidin-3-ol
CID 68025517
1-(Cyclohexa-1,5-dien-1-ylmethyl)pyrrolidin-3-ol
CID 77395022
1-(4,6,7-Trimethylcyclohepta-2,4-dien-1-yl)pyrrolidin-3-ol
CID 90701548
1-(2,6-Dimethylhepta-2,4-dienyl)pyrrolidin-3-ol
CID 123870066
(3R,4E,6Z)-4-ethenyl-2-pyrrolidin-1-ylocta-4,6-dien-3-ol
CID 141912419
ethane;5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol
CID 145395497
1-(1-Cyclohexa-1,5-dien-1-ylpropan-2-yl)pyrrolidin-3-ol
CID 175415278
(3S,4R,5E)-7-methyl-4-[methyl(prop-2-enyl)amino]octa-5,7-dien-3-ol
CID 102111048
1-[(6-Methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-ol
CID 142839817
1-[(Z,2E)-2-ethylidenepent-3-enyl]pyrrolidin-3-ol
CID 143653639
1-(3-Cyclohexa-1,5-dien-1-ylprop-2-ynyl)pyrrolidin-3-ol
CID 144581116
5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol
CID 145395498

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1R)-1-cyclohepta-1,3-dien-6-yn-1-ylpropyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(1R)-1-cyclohepta-1,3-dien-6-yn-1-ylpropyl]pyrrolidin-3-ol (CID 129171629) is (3S)-1-[(1R)-1-cyclohepta-1,3-dien-6-yn-1-ylpropyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(1R)-1-cyclohepta-1,3-dien-6-yn-1-ylpropyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(1R)-1-cyclohepta-1,3-dien-6-yn-1-ylpropyl]pyrrolidin-3-ol is CC[C@H](C1=CC=CCC#C1)N1CC[C@H](O)C1.
What is the InChIKey of (3S)-1-[(1R)-1-cyclohepta-1,3-dien-6-yn-1-ylpropyl]pyrrolidin-3-ol?
The InChIKey is NKILZJOEKCJFNG-UONOGXRCSA-N. The full InChI is InChI=1S/C14H19NO/c1-2-14(15-10-9-13(16)11-15)12-7-5-3-4-6-8-12/h3,5,7,13-14,16H,2,4,9-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of (3S)-1-[(1R)-1-cyclohepta-1,3-dien-6-yn-1-ylpropyl]pyrrolidin-3-ol?
(3S)-1-[(1R)-1-cyclohepta-1,3-dien-6-yn-1-ylpropyl]pyrrolidin-3-ol has a molecular weight of 217.31 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1R)-1-cyclohepta-1,3-dien-6-yn-1-ylpropyl]pyrrolidin-3-ol is sourced from PubChem (CID 129171629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).