ethyl 4-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate

C18H30N2O4S — CID 3351885

IUPACethyl 4-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC2(CC1)SCCN2C(=O)CC(C)C
InChIInChI=1S/C18H30N2O4S/c1-4-24-17(23)6-5-15(21)19-9-7-18(8-10-19)20(11-12-25-18)16(22)13-14(2)3/h14H,4-13H2,1-3H3
InChIKeyXMANXWGVRNIVPE-UHFFFAOYSA-N
MW370.52 g/mol
LogP2.27
Rot. Bonds6

About ethyl 4-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate

ethyl 4-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate (PubChem CID 3351885) has the molecular formula C18H30N2O4S and a molecular weight of 370.52 g/mol. Its IUPAC name is ethyl 4-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
PubChem CID3351885
Molecular FormulaC18H30N2O4S
Molecular Weight370.52 g/mol
Exact Mass370.19
IUPAC Nameethyl 4-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC2(CC1)SCCN2C(=O)CC(C)C
InChIInChI=1S/C18H30N2O4S/c1-4-24-17(23)6-5-15(21)19-9-7-18(8-10-19)20(11-12-25-18)16(22)13-14(2)3/h14H,4-13H2,1-3H3
InChIKeyXMANXWGVRNIVPE-UHFFFAOYSA-N
XLogP2.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate with MolForge

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Related Compounds

Tert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate
CID 22467140
Ethyl 2-(2,2,3-trimethyl-4-oxo-1,3-thiazolidin-5-yl)propanoate
CID 59555282
2-(2-Ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 88183265
Ethyl 2-[4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetate
CID 88185997
Ethyl 4-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 3636839
Ethyl 1-(3-propanoyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate
CID 3706919
Ethyl 4-[4-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 3894778
Ethyl 4-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 4412434
Ethyl 4-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 8066371
Ethyl 1-(3-pentanoyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate
CID 42744745
Ethyl 1-[3-(cyclopropanecarbonyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 42745622
Ethyl 1-[3-(cyclopropanecarbonyl)-2-propyl-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 42748472

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate (CID 3351885) is ethyl 4-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCC2(CC1)SCCN2C(=O)CC(C)C.
What is the InChIKey of ethyl 4-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate?
The InChIKey is XMANXWGVRNIVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4S/c1-4-24-17(23)6-5-15(21)19-9-7-18(8-10-19)20(11-12-25-18)16(22)13-14(2)3/h14H,4-13H2,1-3H3.
What are the key properties of ethyl 4-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate?
ethyl 4-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate has a molecular weight of 370.52 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate is sourced from PubChem (CID 3351885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).