ethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate

C17H19NO3 — CID 79490156

IUPACethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)C#Cc1ccccc1
InChIInChI=1S/C17H19NO3/c1-2-21-17(20)15-10-6-7-13-18(15)16(19)12-11-14-8-4-3-5-9-14/h3-5,8-9,15H,2,6-7,10,13H2,1H3
InChIKeyIZUNXBTTZPZTJH-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.98
Rot. Bonds2

About ethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate

ethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate (PubChem CID 79490156) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is ethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate
PubChem CID79490156
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Nameethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)C#Cc1ccccc1
InChIInChI=1S/C17H19NO3/c1-2-21-17(20)15-10-6-7-13-18(15)16(19)12-11-14-8-4-3-5-9-14/h3-5,8-9,15H,2,6-7,10,13H2,1H3
InChIKeyIZUNXBTTZPZTJH-UHFFFAOYSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.98
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 1-(3-methylfuran-2-carbonyl)piperidine-2-carboxylate
CID 78915855
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
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ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11042949
ethyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 60724197
ethyl (2R)-1-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-2-carboxylate
CID 168891072
ethyl 1-(4-aminobenzoyl)piperidine-2-carboxylate
CID 43648283
ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate
CID 4266846
ethyl 1-(pyrrolidine-1-carbonyl)piperidine-2-carboxylate
CID 113331358
ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
CID 52812103
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
ethyl 1-(cyclopent-3-ene-1-carbonyl)piperidine-2-carboxylate
CID 79002856
ethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate
CID 9345062

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate (CID 79490156) is ethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)C#Cc1ccccc1.
What is the InChIKey of ethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate?
The InChIKey is IZUNXBTTZPZTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-2-21-17(20)15-10-6-7-13-18(15)16(19)12-11-14-8-4-3-5-9-14/h3-5,8-9,15H,2,6-7,10,13H2,1H3.
What are the key properties of ethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate?
ethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate is sourced from PubChem (CID 79490156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).