ethyl 4-[1-(but-2-ynoylamino)ethyl]piperidine-1-carboxylate

C14H22N2O3 — CID 146083732

IUPACethyl 4-[1-(but-2-ynoylamino)ethyl]piperidine-1-carboxylate
SMILESCC#CC(=O)NC(C)C1CCN(C(=O)OCC)CC1
InChIInChI=1S/C14H22N2O3/c1-4-6-13(17)15-11(3)12-7-9-16(10-8-12)14(18)19-5-2/h11-12H,5,7-10H2,1-3H3,(H,15,17)
InChIKeyOTVNQCCTTPICKD-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.38
Rot. Bonds3

About ethyl 4-[1-(but-2-ynoylamino)ethyl]piperidine-1-carboxylate

ethyl 4-[1-(but-2-ynoylamino)ethyl]piperidine-1-carboxylate (PubChem CID 146083732) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl 4-[1-(but-2-ynoylamino)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(but-2-ynoylamino)ethyl]piperidine-1-carboxylate
PubChem CID146083732
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Nameethyl 4-[1-(but-2-ynoylamino)ethyl]piperidine-1-carboxylate
SMILESCC#CC(=O)NC(C)C1CCN(C(=O)OCC)CC1
InChIInChI=1S/C14H22N2O3/c1-4-6-13(17)15-11(3)12-7-9-16(10-8-12)14(18)19-5-2/h11-12H,5,7-10H2,1-3H3,(H,15,17)
InChIKeyOTVNQCCTTPICKD-UHFFFAOYSA-N
XLogP1.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(1S)-1-cycloheptylethyl]amino]piperidine-1-carboxylate
CID 81390651
ethyl 4-(2-cyclopropylpropylamino)piperidine-1-carboxylate
CID 115690872
ethyl 4-(3-methylbutan-2-ylamino)piperidine-1-carboxylate
CID 43196751
ethyl 4-(2-hydroxypropylamino)piperidine-1-carboxylate
CID 43776223
ethyl 4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]piperidine-1-carboxylate
CID 28586107
ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate
CID 103693309
ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]piperidine-1-carboxylate
CID 43086420
ethyl 4-(1-cyanopropan-2-ylamino)piperidine-1-carboxylate
CID 60913967
ethyl 4-[(3-hydroxy-3-methylbutan-2-yl)amino]piperidine-1-carboxylate
CID 65333122
2-methylpropyl 4-(propanoylamino)piperidine-1-carboxylate
CID 108562132
ethyl 4-[(3-amino-2-methyl-3-oxopropyl)amino]piperidine-1-carboxylate
CID 43312132
ethyl 4-[[4-(propan-2-ylcarbamoyl)cyclohexanecarbonyl]amino]piperidine-1-carboxylate
CID 109144510

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(but-2-ynoylamino)ethyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(but-2-ynoylamino)ethyl]piperidine-1-carboxylate (CID 146083732) is ethyl 4-[1-(but-2-ynoylamino)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(but-2-ynoylamino)ethyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(but-2-ynoylamino)ethyl]piperidine-1-carboxylate is CC#CC(=O)NC(C)C1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[1-(but-2-ynoylamino)ethyl]piperidine-1-carboxylate?
The InChIKey is OTVNQCCTTPICKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-6-13(17)15-11(3)12-7-9-16(10-8-12)14(18)19-5-2/h11-12H,5,7-10H2,1-3H3,(H,15,17).
What are the key properties of ethyl 4-[1-(but-2-ynoylamino)ethyl]piperidine-1-carboxylate?
ethyl 4-[1-(but-2-ynoylamino)ethyl]piperidine-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(but-2-ynoylamino)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 146083732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).