ethyl 1-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoyl]piperidine-4-carboxylate

C16H28N2O3 — CID 108914959

IUPACethyl 1-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)N/C=C(\C)C(C)(C)C)CC1
InChIInChI=1S/C16H28N2O3/c1-6-21-14(19)13-7-9-18(10-8-13)15(20)17-11-12(2)16(3,4)5/h11,13H,6-10H2,1-5H3,(H,17,20)/b12-11+
InChIKeyLISIBOMQRFEFHY-VAWYXSNFSA-N
MW296.41 g/mol
LogP2.92
Rot. Bonds3

About ethyl 1-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoyl]piperidine-4-carboxylate

ethyl 1-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoyl]piperidine-4-carboxylate (PubChem CID 108914959) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethyl 1-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoyl]piperidine-4-carboxylate
PubChem CID108914959
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nameethyl 1-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)N/C=C(\C)C(C)(C)C)CC1
InChIInChI=1S/C16H28N2O3/c1-6-21-14(19)13-7-9-18(10-8-13)15(20)17-11-12(2)16(3,4)5/h11,13H,6-10H2,1-5H3,(H,17,20)/b12-11+
InChIKeyLISIBOMQRFEFHY-VAWYXSNFSA-N
XLogP2.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoyl]piperidine-4-carboxylate (CID 108914959) is ethyl 1-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)N/C=C(\C)C(C)(C)C)CC1.
What is the InChIKey of ethyl 1-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoyl]piperidine-4-carboxylate?
The InChIKey is LISIBOMQRFEFHY-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-6-21-14(19)13-7-9-18(10-8-13)15(20)17-11-12(2)16(3,4)5/h11,13H,6-10H2,1-5H3,(H,17,20)/b12-11+.
What are the key properties of ethyl 1-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoyl]piperidine-4-carboxylate?
ethyl 1-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoyl]piperidine-4-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoyl]piperidine-4-carboxylate is sourced from PubChem (CID 108914959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).