ethyl 1-[2-(1-methylimidazol-2-yl)sulfanylacetyl]piperidine-3-carboxylate

C14H21N3O3S — CID 2999951

IUPACethyl 1-[2-(1-methylimidazol-2-yl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2nccn2C)C1
InChIInChI=1S/C14H21N3O3S/c1-3-20-13(19)11-5-4-7-17(9-11)12(18)10-21-14-15-6-8-16(14)2/h6,8,11H,3-5,7,9-10H2,1-2H3
InChIKeyXXWJYGRUVIFAMY-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.31
Rot. Bonds5

About ethyl 1-[2-(1-methylimidazol-2-yl)sulfanylacetyl]piperidine-3-carboxylate

ethyl 1-[2-(1-methylimidazol-2-yl)sulfanylacetyl]piperidine-3-carboxylate (PubChem CID 2999951) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is ethyl 1-[2-(1-methylimidazol-2-yl)sulfanylacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(1-methylimidazol-2-yl)sulfanylacetyl]piperidine-3-carboxylate
PubChem CID2999951
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Nameethyl 1-[2-(1-methylimidazol-2-yl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2nccn2C)C1
InChIInChI=1S/C14H21N3O3S/c1-3-20-13(19)11-5-4-7-17(9-11)12(18)10-21-14-15-6-8-16(14)2/h6,8,11H,3-5,7,9-10H2,1-2H3
InChIKeyXXWJYGRUVIFAMY-UHFFFAOYSA-N
XLogP1.31
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(1-methylimidazol-2-yl)sulfanylacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(1-methylimidazol-2-yl)sulfanylacetyl]piperidine-3-carboxylate (CID 2999951) is ethyl 1-[2-(1-methylimidazol-2-yl)sulfanylacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(1-methylimidazol-2-yl)sulfanylacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(1-methylimidazol-2-yl)sulfanylacetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CSc2nccn2C)C1.
What is the InChIKey of ethyl 1-[2-(1-methylimidazol-2-yl)sulfanylacetyl]piperidine-3-carboxylate?
The InChIKey is XXWJYGRUVIFAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-3-20-13(19)11-5-4-7-17(9-11)12(18)10-21-14-15-6-8-16(14)2/h6,8,11H,3-5,7,9-10H2,1-2H3.
What are the key properties of ethyl 1-[2-(1-methylimidazol-2-yl)sulfanylacetyl]piperidine-3-carboxylate?
ethyl 1-[2-(1-methylimidazol-2-yl)sulfanylacetyl]piperidine-3-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(1-methylimidazol-2-yl)sulfanylacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 2999951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).