ethyl 4-(4-aminooxane-4-carbonyl)thiomorpholine-3-carboxylate

C13H22N2O4S — CID 115294209

IUPACethyl 4-(4-aminooxane-4-carbonyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)C1(N)CCOCC1
InChIInChI=1S/C13H22N2O4S/c1-2-19-11(16)10-9-20-8-5-15(10)12(17)13(14)3-6-18-7-4-13/h10H,2-9,14H2,1H3
InChIKeyPCTQCXXTSHRBLK-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.00
Rot. Bonds3

About ethyl 4-(4-aminooxane-4-carbonyl)thiomorpholine-3-carboxylate

ethyl 4-(4-aminooxane-4-carbonyl)thiomorpholine-3-carboxylate (PubChem CID 115294209) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is ethyl 4-(4-aminooxane-4-carbonyl)thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-aminooxane-4-carbonyl)thiomorpholine-3-carboxylate
PubChem CID115294209
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Nameethyl 4-(4-aminooxane-4-carbonyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)C1(N)CCOCC1
InChIInChI=1S/C13H22N2O4S/c1-2-19-11(16)10-9-20-8-5-15(10)12(17)13(14)3-6-18-7-4-13/h10H,2-9,14H2,1H3
InChIKeyPCTQCXXTSHRBLK-UHFFFAOYSA-N
XLogP0.00
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(3-aminooxolane-3-carbonyl)thiomorpholine-3-carboxylate
CID 64893574
ethyl 4-acetylthiomorpholine-3-carboxylate
CID 60718017
ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate
CID 60719108
ethyl 4-(2-ethoxyacetyl)thiomorpholine-3-carboxylate
CID 60737192
ethyl 4-(2-propylpyrrolidine-2-carbonyl)thiomorpholine-3-carboxylate
CID 106974572
ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate
CID 112686997
ethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate
CID 115426380
4-(1-aminocyclobutanecarbonyl)thiomorpholine-3-carboxylic acid
CID 82904599
ethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate
CID 61164847
ethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate
CID 55110480
ethyl 4-[2-(methylamino)propanoyl]thiomorpholine-3-carboxylate
CID 62637315
ethyl 4-[(2S)-2-amino-3,3-dimethylbutanoyl]thiomorpholine-3-carboxylate
CID 61165038

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-aminooxane-4-carbonyl)thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-(4-aminooxane-4-carbonyl)thiomorpholine-3-carboxylate (CID 115294209) is ethyl 4-(4-aminooxane-4-carbonyl)thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-aminooxane-4-carbonyl)thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-aminooxane-4-carbonyl)thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)C1(N)CCOCC1.
What is the InChIKey of ethyl 4-(4-aminooxane-4-carbonyl)thiomorpholine-3-carboxylate?
The InChIKey is PCTQCXXTSHRBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-2-19-11(16)10-9-20-8-5-15(10)12(17)13(14)3-6-18-7-4-13/h10H,2-9,14H2,1H3.
What are the key properties of ethyl 4-(4-aminooxane-4-carbonyl)thiomorpholine-3-carboxylate?
ethyl 4-(4-aminooxane-4-carbonyl)thiomorpholine-3-carboxylate has a molecular weight of 302.40 g/mol, XLogP of 0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-aminooxane-4-carbonyl)thiomorpholine-3-carboxylate is sourced from PubChem (CID 115294209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).