1-[(2S,4S)-4-(piperidin-1-ylmethyl)azetidin-2-yl]but-2-yn-1-ol

C13H22N2O — CID 174081551

IUPAC1-[(2S,4S)-4-(piperidin-1-ylmethyl)azetidin-2-yl]but-2-yn-1-ol
SMILESCC#CC(O)[C@@H]1C[C@@H](CN2CCCCC2)N1
InChIInChI=1S/C13H22N2O/c1-2-6-13(16)12-9-11(14-12)10-15-7-4-3-5-8-15/h11-14,16H,3-5,7-10H2,1H3/t11-,12-,13?/m0/s1
InChIKeyRBVSTRCJUVCNOA-VYAYZGMFSA-N
MW222.33 g/mol
LogP0.59
Rot. Bonds3

About 1-[(2S,4S)-4-(piperidin-1-ylmethyl)azetidin-2-yl]but-2-yn-1-ol

1-[(2S,4S)-4-(piperidin-1-ylmethyl)azetidin-2-yl]but-2-yn-1-ol (PubChem CID 174081551) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[(2S,4S)-4-(piperidin-1-ylmethyl)azetidin-2-yl]but-2-yn-1-ol.

Molecular Properties

Compound Name1-[(2S,4S)-4-(piperidin-1-ylmethyl)azetidin-2-yl]but-2-yn-1-ol
PubChem CID174081551
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-[(2S,4S)-4-(piperidin-1-ylmethyl)azetidin-2-yl]but-2-yn-1-ol
SMILESCC#CC(O)[C@@H]1C[C@@H](CN2CCCCC2)N1
InChIInChI=1S/C13H22N2O/c1-2-6-13(16)12-9-11(14-12)10-15-7-4-3-5-8-15/h11-14,16H,3-5,7-10H2,1H3/t11-,12-,13?/m0/s1
InChIKeyRBVSTRCJUVCNOA-VYAYZGMFSA-N
XLogP0.59
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(piperidin-1-ylmethyl)azetidine-2-carbaldehyde
CID 174564287
1-(aziridin-2-ylmethyl)piperidine
CID 21193250
2-(azocan-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 43211928
2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 43199753
ethane;propane;1-(pyrrolidin-2-ylmethyl)pyrrolidine
CID 143192100
7-(2-piperidin-1-ylethoxy)hept-2-yn-4-ol
CID 174081416
1-(cyclohexylmethyl)piperidine;ethanol;prop-1-yne
CID 143571161
(3aS,5R,6R,7aS)-2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol
CID 129404445
1-[(3-methylcyclobutyl)methyl]piperidine
CID 120999950
[4-(piperidin-1-ylmethyl)pyrrolidin-2-yl]methanol
CID 117270876
1-(azacyclododec-1-yl)propan-2-ol
CID 58868254
1-[[(3S)-3,6-dimethylcycloheptyl]methyl]piperidine
CID 137427496

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-(piperidin-1-ylmethyl)azetidin-2-yl]but-2-yn-1-ol?
The IUPAC name of 1-[(2S,4S)-4-(piperidin-1-ylmethyl)azetidin-2-yl]but-2-yn-1-ol (CID 174081551) is 1-[(2S,4S)-4-(piperidin-1-ylmethyl)azetidin-2-yl]but-2-yn-1-ol.
What is the SMILES notation for 1-[(2S,4S)-4-(piperidin-1-ylmethyl)azetidin-2-yl]but-2-yn-1-ol?
The canonical SMILES for 1-[(2S,4S)-4-(piperidin-1-ylmethyl)azetidin-2-yl]but-2-yn-1-ol is CC#CC(O)[C@@H]1C[C@@H](CN2CCCCC2)N1.
What is the InChIKey of 1-[(2S,4S)-4-(piperidin-1-ylmethyl)azetidin-2-yl]but-2-yn-1-ol?
The InChIKey is RBVSTRCJUVCNOA-VYAYZGMFSA-N. The full InChI is InChI=1S/C13H22N2O/c1-2-6-13(16)12-9-11(14-12)10-15-7-4-3-5-8-15/h11-14,16H,3-5,7-10H2,1H3/t11-,12-,13?/m0/s1.
What are the key properties of 1-[(2S,4S)-4-(piperidin-1-ylmethyl)azetidin-2-yl]but-2-yn-1-ol?
1-[(2S,4S)-4-(piperidin-1-ylmethyl)azetidin-2-yl]but-2-yn-1-ol has a molecular weight of 222.33 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-(piperidin-1-ylmethyl)azetidin-2-yl]but-2-yn-1-ol is sourced from PubChem (CID 174081551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).