3-methylpent-1-yn-3-yl 2-phenyl-2-piperidin-1-ylacetate

C19H25NO2 — CID 24842516

IUPAC3-methylpent-1-yn-3-yl 2-phenyl-2-piperidin-1-ylacetate
SMILESC#CC(C)(CC)OC(=O)C(c1ccccc1)N1CCCCC1
InChIInChI=1S/C19H25NO2/c1-4-19(3,5-2)22-18(21)17(16-12-8-6-9-13-16)20-14-10-7-11-15-20/h1,6,8-9,12-13,17H,5,7,10-11,14-15H2,2-3H3
InChIKeyLZESSNISMKFYGB-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.56
Rot. Bonds5

About 3-methylpent-1-yn-3-yl 2-phenyl-2-piperidin-1-ylacetate

3-methylpent-1-yn-3-yl 2-phenyl-2-piperidin-1-ylacetate (PubChem CID 24842516) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-methylpent-1-yn-3-yl 2-phenyl-2-piperidin-1-ylacetate.

Molecular Properties

Compound Name3-methylpent-1-yn-3-yl 2-phenyl-2-piperidin-1-ylacetate
PubChem CID24842516
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name3-methylpent-1-yn-3-yl 2-phenyl-2-piperidin-1-ylacetate
SMILESC#CC(C)(CC)OC(=O)C(c1ccccc1)N1CCCCC1
InChIInChI=1S/C19H25NO2/c1-4-19(3,5-2)22-18(21)17(16-12-8-6-9-13-16)20-14-10-7-11-15-20/h1,6,8-9,12-13,17H,5,7,10-11,14-15H2,2-3H3
InChIKeyLZESSNISMKFYGB-UHFFFAOYSA-N
XLogP3.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-phenyl-2-piperidin-1-ylacetate;hydrochloride
CID 117066829
propyl (2S)-2-phenyl-2-piperidin-1-ylacetate
CID 97355368
methyl 2-phenyl-2-piperidin-1-ylacetate
CID 12957460
propan-2-yl 2-phenyl-2-piperidin-1-ylacetate
CID 85412876
2-(azocan-1-yl)-2-phenylacetamide
CID 42889497
(1R)-3,3-dimethyl-1-phenyl-1-pyrrolidin-1-ylbutan-2-one
CID 59470882
ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate
CID 103600878
2-phenyl-2-piperidin-1-ylacetamide;hydrochloride
CID 138401908
(2S)-N-methyl-2-phenyl-2-piperidin-1-ylacetamide
CID 67962694
methyl 2-(4-tert-butylphenyl)-2-piperidin-1-ylacetate
CID 102294238
ethyl 2-(3-methylphenyl)-2-piperidin-1-ylacetate
CID 154339039
2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733

Frequently Asked Questions

What is the IUPAC name of 3-methylpent-1-yn-3-yl 2-phenyl-2-piperidin-1-ylacetate?
The IUPAC name of 3-methylpent-1-yn-3-yl 2-phenyl-2-piperidin-1-ylacetate (CID 24842516) is 3-methylpent-1-yn-3-yl 2-phenyl-2-piperidin-1-ylacetate.
What is the SMILES notation for 3-methylpent-1-yn-3-yl 2-phenyl-2-piperidin-1-ylacetate?
The canonical SMILES for 3-methylpent-1-yn-3-yl 2-phenyl-2-piperidin-1-ylacetate is C#CC(C)(CC)OC(=O)C(c1ccccc1)N1CCCCC1.
What is the InChIKey of 3-methylpent-1-yn-3-yl 2-phenyl-2-piperidin-1-ylacetate?
The InChIKey is LZESSNISMKFYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-4-19(3,5-2)22-18(21)17(16-12-8-6-9-13-16)20-14-10-7-11-15-20/h1,6,8-9,12-13,17H,5,7,10-11,14-15H2,2-3H3.
What are the key properties of 3-methylpent-1-yn-3-yl 2-phenyl-2-piperidin-1-ylacetate?
3-methylpent-1-yn-3-yl 2-phenyl-2-piperidin-1-ylacetate has a molecular weight of 299.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpent-1-yn-3-yl 2-phenyl-2-piperidin-1-ylacetate is sourced from PubChem (CID 24842516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).