ethyl 1-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperidine-4-carboxylate

C18H29N3O5S — CID 45195013

IUPACethyl 1-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cnc(S(C)(=O)=O)n2CC2CCCO2)CC1
InChIInChI=1S/C18H29N3O5S/c1-3-25-17(22)14-6-8-20(9-7-14)12-15-11-19-18(27(2,23)24)21(15)13-16-5-4-10-26-16/h11,14,16H,3-10,12-13H2,1-2H3
InChIKeyLXNPZXUBXUZQLV-UHFFFAOYSA-N
MW399.51 g/mol
LogP1.24
Rot. Bonds7

About ethyl 1-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperidine-4-carboxylate (PubChem CID 45195013) has the molecular formula C18H29N3O5S and a molecular weight of 399.51 g/mol. Its IUPAC name is ethyl 1-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperidine-4-carboxylate
PubChem CID45195013
Molecular FormulaC18H29N3O5S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC Nameethyl 1-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cnc(S(C)(=O)=O)n2CC2CCCO2)CC1
InChIInChI=1S/C18H29N3O5S/c1-3-25-17(22)14-6-8-20(9-7-14)12-15-11-19-18(27(2,23)24)21(15)13-16-5-4-10-26-16/h11,14,16H,3-10,12-13H2,1-2H3
InChIKeyLXNPZXUBXUZQLV-UHFFFAOYSA-N
XLogP1.24
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperidine-4-carboxylate (CID 45195013) is ethyl 1-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2cnc(S(C)(=O)=O)n2CC2CCCO2)CC1.
What is the InChIKey of ethyl 1-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperidine-4-carboxylate?
The InChIKey is LXNPZXUBXUZQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O5S/c1-3-25-17(22)14-6-8-20(9-7-14)12-15-11-19-18(27(2,23)24)21(15)13-16-5-4-10-26-16/h11,14,16H,3-10,12-13H2,1-2H3.
What are the key properties of ethyl 1-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperidine-4-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 1.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 45195013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).