ethyl 1-(4,4-dimethylpent-2-ynyl)piperidine-3-carboxylate

C15H25NO2 — CID 114190411

IUPACethyl 1-(4,4-dimethylpent-2-ynyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC#CC(C)(C)C)C1
InChIInChI=1S/C15H25NO2/c1-5-18-14(17)13-8-6-10-16(12-13)11-7-9-15(2,3)4/h13H,5-6,8,10-12H2,1-4H3
InChIKeyLIICWLOGRGWJON-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.31
Rot. Bonds3

About ethyl 1-(4,4-dimethylpent-2-ynyl)piperidine-3-carboxylate

ethyl 1-(4,4-dimethylpent-2-ynyl)piperidine-3-carboxylate (PubChem CID 114190411) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is ethyl 1-(4,4-dimethylpent-2-ynyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4,4-dimethylpent-2-ynyl)piperidine-3-carboxylate
PubChem CID114190411
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Nameethyl 1-(4,4-dimethylpent-2-ynyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC#CC(C)(C)C)C1
InChIInChI=1S/C15H25NO2/c1-5-18-14(17)13-8-6-10-16(12-13)11-7-9-15(2,3)4/h13H,5-6,8,10-12H2,1-4H3
InChIKeyLIICWLOGRGWJON-UHFFFAOYSA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.31
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

ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl (3R)-1-(2-hydroxy-2-methylpropyl)piperidine-3-carboxylate
CID 81339381
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetic acid
CID 52903753
ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188
ethyl 1-(3-hydroxy-3-methylbutyl)piperidine-3-carboxylate
CID 79316103
ethyl (3S)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidine-3-carboxylate
CID 103785584
ethyl 1-(3,3-dimethylpentyl)piperidine-3-carboxylate
CID 71096303
ethyl (3R)-1-(2-fluoroethyl)piperidine-3-carboxylate
CID 81361898
3-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-methylpropanoic acid
CID 106484520
ethyl 1-(2-cyclohexylethyl)piperidine-3-carboxylate
CID 113246394
ethyl (3S)-1-hexylpiperidine-3-carboxylate
CID 81337885
ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate
CID 28869444

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4,4-dimethylpent-2-ynyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4,4-dimethylpent-2-ynyl)piperidine-3-carboxylate (CID 114190411) is ethyl 1-(4,4-dimethylpent-2-ynyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4,4-dimethylpent-2-ynyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4,4-dimethylpent-2-ynyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(CC#CC(C)(C)C)C1.
What is the InChIKey of ethyl 1-(4,4-dimethylpent-2-ynyl)piperidine-3-carboxylate?
The InChIKey is LIICWLOGRGWJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-5-18-14(17)13-8-6-10-16(12-13)11-7-9-15(2,3)4/h13H,5-6,8,10-12H2,1-4H3.
What are the key properties of ethyl 1-(4,4-dimethylpent-2-ynyl)piperidine-3-carboxylate?
ethyl 1-(4,4-dimethylpent-2-ynyl)piperidine-3-carboxylate has a molecular weight of 251.37 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4,4-dimethylpent-2-ynyl)piperidine-3-carboxylate is sourced from PubChem (CID 114190411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).