methyl 1-methyl-2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

C16H22N2O3S — CID 45227494

IUPACmethyl 1-methyl-2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCOC(=O)C1CC(=O)N(C)C12CCN(Cc1cccs1)CC2
InChIInChI=1S/C16H22N2O3S/c1-17-14(19)10-13(15(20)21-2)16(17)5-7-18(8-6-16)11-12-4-3-9-22-12/h3-4,9,13H,5-8,10-11H2,1-2H3
InChIKeyLBRJJTRMLXJZEJ-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.73
Rot. Bonds3

About methyl 1-methyl-2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

methyl 1-methyl-2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 45227494) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is methyl 1-methyl-2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID45227494
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Namemethyl 1-methyl-2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCOC(=O)C1CC(=O)N(C)C12CCN(Cc1cccs1)CC2
InChIInChI=1S/C16H22N2O3S/c1-17-14(19)10-13(15(20)21-2)16(17)5-7-18(8-6-16)11-12-4-3-9-22-12/h3-4,9,13H,5-8,10-11H2,1-2H3
InChIKeyLBRJJTRMLXJZEJ-UHFFFAOYSA-N
XLogP1.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of methyl 1-methyl-2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 45227494) is methyl 1-methyl-2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for methyl 1-methyl-2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for methyl 1-methyl-2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate is COC(=O)C1CC(=O)N(C)C12CCN(Cc1cccs1)CC2.
What is the InChIKey of methyl 1-methyl-2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is LBRJJTRMLXJZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-17-14(19)10-13(15(20)21-2)16(17)5-7-18(8-6-16)11-12-4-3-9-22-12/h3-4,9,13H,5-8,10-11H2,1-2H3.
What are the key properties of methyl 1-methyl-2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate?
methyl 1-methyl-2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 45227494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).