1-(3-cyclohexa-1,5-dien-1-ylprop-2-ynyl)pyrrolidin-3-ol

C13H17NO — CID 144581116

IUPAC1-(3-cyclohexa-1,5-dien-1-ylprop-2-ynyl)pyrrolidin-3-ol
SMILESOC1CCN(CC#CC2=CCCC=C2)C1
InChIInChI=1S/C13H17NO/c15-13-8-10-14(11-13)9-4-7-12-5-2-1-3-6-12/h2,5-6,13,15H,1,3,8-11H2
InChIKeyZSHJBXCCPIHRHE-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.33
Rot. Bonds1

About 1-(3-cyclohexa-1,5-dien-1-ylprop-2-ynyl)pyrrolidin-3-ol

1-(3-cyclohexa-1,5-dien-1-ylprop-2-ynyl)pyrrolidin-3-ol (PubChem CID 144581116) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 1-(3-cyclohexa-1,5-dien-1-ylprop-2-ynyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(3-cyclohexa-1,5-dien-1-ylprop-2-ynyl)pyrrolidin-3-ol
PubChem CID144581116
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name1-(3-cyclohexa-1,5-dien-1-ylprop-2-ynyl)pyrrolidin-3-ol
SMILESOC1CCN(CC#CC2=CCCC=C2)C1
InChIInChI=1S/C13H17NO/c15-13-8-10-14(11-13)9-4-7-12-5-2-1-3-6-12/h2,5-6,13,15H,1,3,8-11H2
InChIKeyZSHJBXCCPIHRHE-UHFFFAOYSA-N
XLogP1.33
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Cyclohexa-1,5-dien-1-ylmethyl)-4,4-difluoropyrrolidin-3-ol
CID 142350666
1-(Cyclohexa-1,5-dien-1-ylmethyl)-4,4-difluoropyrrolidin-3-ol;ethane
CID 142350734
(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-(2,6-Dimethylhepta-2,4-dienyl)pyrrolidin-3-ol
CID 123870066
(3S)-1-[(1R)-1-cyclohepta-1,3-dien-6-yn-1-ylpropyl]pyrrolidin-3-ol
CID 129171629
Ethane;1-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-ol
CID 142839816
ethane;1-[(2E)-2-ethenylpenta-2,4-dienyl]pyrrolidin-3-ol
CID 143992014
1-(1-Cyclohexa-1,5-dien-1-ylpropan-2-yl)pyrrolidin-3-ol
CID 175415278
(3R)-1-(2-cyclohexa-2,4-dien-1-ylethyl)pyrrolidin-3-ol
CID 175890314
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexa-1,5-dien-1-ylprop-2-ynyl)pyrrolidin-3-ol?
The IUPAC name of 1-(3-cyclohexa-1,5-dien-1-ylprop-2-ynyl)pyrrolidin-3-ol (CID 144581116) is 1-(3-cyclohexa-1,5-dien-1-ylprop-2-ynyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-(3-cyclohexa-1,5-dien-1-ylprop-2-ynyl)pyrrolidin-3-ol?
The canonical SMILES for 1-(3-cyclohexa-1,5-dien-1-ylprop-2-ynyl)pyrrolidin-3-ol is OC1CCN(CC#CC2=CCCC=C2)C1.
What is the InChIKey of 1-(3-cyclohexa-1,5-dien-1-ylprop-2-ynyl)pyrrolidin-3-ol?
The InChIKey is ZSHJBXCCPIHRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c15-13-8-10-14(11-13)9-4-7-12-5-2-1-3-6-12/h2,5-6,13,15H,1,3,8-11H2.
What are the key properties of 1-(3-cyclohexa-1,5-dien-1-ylprop-2-ynyl)pyrrolidin-3-ol?
1-(3-cyclohexa-1,5-dien-1-ylprop-2-ynyl)pyrrolidin-3-ol has a molecular weight of 203.29 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexa-1,5-dien-1-ylprop-2-ynyl)pyrrolidin-3-ol is sourced from PubChem (CID 144581116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).