ethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate

C12H22N2O3S — CID 115426380

IUPACethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)C(C)(C)CN
InChIInChI=1S/C12H22N2O3S/c1-4-17-10(15)9-7-18-6-5-14(9)11(16)12(2,3)8-13/h9H,4-8,13H2,1-3H3
InChIKeyIEGOEVSAEABNKE-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.48
Rot. Bonds4

About ethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate

ethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate (PubChem CID 115426380) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is ethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate
PubChem CID115426380
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Nameethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)C(C)(C)CN
InChIInChI=1S/C12H22N2O3S/c1-4-17-10(15)9-7-18-6-5-14(9)11(16)12(2,3)8-13/h9H,4-8,13H2,1-3H3
InChIKeyIEGOEVSAEABNKE-UHFFFAOYSA-N
XLogP0.48
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-acetylthiomorpholine-3-carboxylate
CID 60718017
ethyl 4-(2-amino-3,3-dimethylbutanoyl)thiomorpholine-3-carboxylate
CID 76895081
ethyl 4-[(2S)-2-amino-3,3-dimethylbutanoyl]thiomorpholine-3-carboxylate
CID 61165038
ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate
CID 60719108
ethyl 4-(2-ethoxyacetyl)thiomorpholine-3-carboxylate
CID 60737192
ethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate
CID 55110480
ethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate
CID 61164847
ethyl 4-[2-(methylamino)propanoyl]thiomorpholine-3-carboxylate
CID 62637315
ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate
CID 112686997
ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]thiomorpholine-3-carboxylate
CID 78957893
ethyl 4-[(2R)-piperidine-2-carbonyl]thiomorpholine-3-carboxylate
CID 104913277
ethyl 4-(2-aminocyclohexanecarbonyl)thiomorpholine-3-carboxylate
CID 64824562

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate (CID 115426380) is ethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)C(C)(C)CN.
What is the InChIKey of ethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate?
The InChIKey is IEGOEVSAEABNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-4-17-10(15)9-7-18-6-5-14(9)11(16)12(2,3)8-13/h9H,4-8,13H2,1-3H3.
What are the key properties of ethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate?
ethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate has a molecular weight of 274.39 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate is sourced from PubChem (CID 115426380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).