3-ethynyl-1-(3-methylbutyl)pyrrolidin-3-ol

C11H19NO — CID 130992083

IUPAC3-ethynyl-1-(3-methylbutyl)pyrrolidin-3-ol
SMILESC#CC1(O)CCN(CCC(C)C)C1
InChIInChI=1S/C11H19NO/c1-4-11(13)6-8-12(9-11)7-5-10(2)3/h1,10,13H,5-9H2,2-3H3
InChIKeyAWENZRPIKPRHCF-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.10
Rot. Bonds3

About 3-ethynyl-1-(3-methylbutyl)pyrrolidin-3-ol

3-ethynyl-1-(3-methylbutyl)pyrrolidin-3-ol (PubChem CID 130992083) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-ethynyl-1-(3-methylbutyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name3-ethynyl-1-(3-methylbutyl)pyrrolidin-3-ol
PubChem CID130992083
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-ethynyl-1-(3-methylbutyl)pyrrolidin-3-ol
SMILESC#CC1(O)CCN(CCC(C)C)C1
InChIInChI=1S/C11H19NO/c1-4-11(13)6-8-12(9-11)7-5-10(2)3/h1,10,13H,5-9H2,2-3H3
InChIKeyAWENZRPIKPRHCF-UHFFFAOYSA-N
XLogP1.10
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.10
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

4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-2-one
CID 131207055
4-ethynyl-1-propylpiperidin-4-ol
CID 64915760
4-(aminomethyl)-1-(3-methylbutyl)piperidin-4-ol
CID 82282305
[3-amino-1-(3-methylbutyl)pyrrolidin-3-yl]methanol
CID 117012217
4,4-difluoro-1-(3-methylbutyl)piperidine
CID 20811830
3,3-difluoro-1-(3-methylbutyl)piperidine
CID 59748001
4-ethynyl-1-(3-piperidin-1-ylpropyl)piperidin-4-ol
CID 126822571
3,3-diethyl-1-(3-methylbutyl)piperazine
CID 64833456
2-(3-methylbutyl)-2,8-diazaspiro[4.5]decane
CID 82470794
N-methyl-1-[3-methyl-1-(3-methylbutyl)pyrrolidin-3-yl]methanamine
CID 106318615
methane;1-(3-methylbutyl)pyrrolidine
CID 143832561
1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-1-one
CID 130684712

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-(3-methylbutyl)pyrrolidin-3-ol?
The IUPAC name of 3-ethynyl-1-(3-methylbutyl)pyrrolidin-3-ol (CID 130992083) is 3-ethynyl-1-(3-methylbutyl)pyrrolidin-3-ol.
What is the SMILES notation for 3-ethynyl-1-(3-methylbutyl)pyrrolidin-3-ol?
The canonical SMILES for 3-ethynyl-1-(3-methylbutyl)pyrrolidin-3-ol is C#CC1(O)CCN(CCC(C)C)C1.
What is the InChIKey of 3-ethynyl-1-(3-methylbutyl)pyrrolidin-3-ol?
The InChIKey is AWENZRPIKPRHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-11(13)6-8-12(9-11)7-5-10(2)3/h1,10,13H,5-9H2,2-3H3.
What are the key properties of 3-ethynyl-1-(3-methylbutyl)pyrrolidin-3-ol?
3-ethynyl-1-(3-methylbutyl)pyrrolidin-3-ol has a molecular weight of 181.28 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-(3-methylbutyl)pyrrolidin-3-ol is sourced from PubChem (CID 130992083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).