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

C13H24N2O3S — CID 76895081

IUPACethyl 4-(2-amino-3,3-dimethylbutanoyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)C(N)C(C)(C)C
InChIInChI=1S/C13H24N2O3S/c1-5-18-12(17)9-8-19-7-6-15(9)11(16)10(14)13(2,3)4/h9-10H,5-8,14H2,1-4H3
InChIKeyYPCSUDNMVLZEOF-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.87
Rot. Bonds3

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

ethyl 4-(2-amino-3,3-dimethylbutanoyl)thiomorpholine-3-carboxylate (PubChem CID 76895081) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is ethyl 4-(2-amino-3,3-dimethylbutanoyl)thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-amino-3,3-dimethylbutanoyl)thiomorpholine-3-carboxylate
PubChem CID76895081
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Nameethyl 4-(2-amino-3,3-dimethylbutanoyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)C(N)C(C)(C)C
InChIInChI=1S/C13H24N2O3S/c1-5-18-12(17)9-8-19-7-6-15(9)11(16)10(14)13(2,3)4/h9-10H,5-8,14H2,1-4H3
InChIKeyYPCSUDNMVLZEOF-UHFFFAOYSA-N
XLogP0.87
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(2S)-2-amino-3,3-dimethylbutanoyl]thiomorpholine-3-carboxylate
CID 61165038
ethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate
CID 61164847
ethyl 4-[(2S)-2-aminohexanoyl]thiomorpholine-3-carboxylate
CID 107144406
ethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate
CID 55110480
ethyl 4-[2-(methylamino)propanoyl]thiomorpholine-3-carboxylate
CID 62637315
ethyl 4-acetylthiomorpholine-3-carboxylate
CID 60718017
ethyl 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carboxylate
CID 103929382
ethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate
CID 115426380
ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate
CID 60719108
ethyl 4-(2-ethoxyacetyl)thiomorpholine-3-carboxylate
CID 60737192
ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate
CID 112686997
ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]thiomorpholine-3-carboxylate
CID 78957893

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-3,3-dimethylbutanoyl)thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-(2-amino-3,3-dimethylbutanoyl)thiomorpholine-3-carboxylate (CID 76895081) is ethyl 4-(2-amino-3,3-dimethylbutanoyl)thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-amino-3,3-dimethylbutanoyl)thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-amino-3,3-dimethylbutanoyl)thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)C(N)C(C)(C)C.
What is the InChIKey of ethyl 4-(2-amino-3,3-dimethylbutanoyl)thiomorpholine-3-carboxylate?
The InChIKey is YPCSUDNMVLZEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-5-18-12(17)9-8-19-7-6-15(9)11(16)10(14)13(2,3)4/h9-10H,5-8,14H2,1-4H3.
What are the key properties of ethyl 4-(2-amino-3,3-dimethylbutanoyl)thiomorpholine-3-carboxylate?
ethyl 4-(2-amino-3,3-dimethylbutanoyl)thiomorpholine-3-carboxylate has a molecular weight of 288.41 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-3,3-dimethylbutanoyl)thiomorpholine-3-carboxylate is sourced from PubChem (CID 76895081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).