ethyl 2-(cyclopropylamino)-3-(oxan-4-ylsulfanyl)propanoate

C13H23NO3S — CID 55139958

IUPACethyl 2-(cyclopropylamino)-3-(oxan-4-ylsulfanyl)propanoate
SMILESCCOC(=O)C(CSC1CCOCC1)NC1CC1
InChIInChI=1S/C13H23NO3S/c1-2-17-13(15)12(14-10-3-4-10)9-18-11-5-7-16-8-6-11/h10-12,14H,2-9H2,1H3
InChIKeyRHLUXLLDISTWNC-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.58
Rot. Bonds7

About ethyl 2-(cyclopropylamino)-3-(oxan-4-ylsulfanyl)propanoate

ethyl 2-(cyclopropylamino)-3-(oxan-4-ylsulfanyl)propanoate (PubChem CID 55139958) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-3-(oxan-4-ylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-3-(oxan-4-ylsulfanyl)propanoate
PubChem CID55139958
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Nameethyl 2-(cyclopropylamino)-3-(oxan-4-ylsulfanyl)propanoate
SMILESCCOC(=O)C(CSC1CCOCC1)NC1CC1
InChIInChI=1S/C13H23NO3S/c1-2-17-13(15)12(14-10-3-4-10)9-18-11-5-7-16-8-6-11/h10-12,14H,2-9H2,1H3
InChIKeyRHLUXLLDISTWNC-UHFFFAOYSA-N
XLogP1.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl thiomorpholine-3-carboxylate
CID 13604869
2-Amino-3-(tetrahydro-pyran-2-ylsulfanyl)-propionic acid methyl ester
CID 3112542
3-O-ethyl 5-O-methyl (3S,5R)-thiomorpholine-3,5-dicarboxylate
CID 6712000
3-Ethyl 5-methyl 3,5-thiomorpholinedicarboxylate
CID 373947
ethyl 2-amino-3-(tetrahydro-2H-pyran-2-ylsulfanyl)propanoate
CID 3112543
Methyl 4-thia-7-azaspiro[2.5]octane-8-carboxylate
CID 14321623
methyl 4-methylsulfanyl-2-[[(2S)-oxan-2-yl]amino]butanoate
CID 18654157
ethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate
CID 18654160
Ethyl 2-(methylamino)-4-(methylsulfanyl)butanoate
CID 20144150
Pentyl thiomorpholine-3-carboxylate
CID 53649218
Ethyl methyl-L-methioninate
CID 54331404
Hexyl thiomorpholine-3-carboxylate
CID 54454319

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylamino)-3-(oxan-4-ylsulfanyl)propanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-3-(oxan-4-ylsulfanyl)propanoate (CID 55139958) is ethyl 2-(cyclopropylamino)-3-(oxan-4-ylsulfanyl)propanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-3-(oxan-4-ylsulfanyl)propanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-3-(oxan-4-ylsulfanyl)propanoate is CCOC(=O)C(CSC1CCOCC1)NC1CC1.
What is the InChIKey of ethyl 2-(cyclopropylamino)-3-(oxan-4-ylsulfanyl)propanoate?
The InChIKey is RHLUXLLDISTWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-2-17-13(15)12(14-10-3-4-10)9-18-11-5-7-16-8-6-11/h10-12,14H,2-9H2,1H3.
What are the key properties of ethyl 2-(cyclopropylamino)-3-(oxan-4-ylsulfanyl)propanoate?
ethyl 2-(cyclopropylamino)-3-(oxan-4-ylsulfanyl)propanoate has a molecular weight of 273.40 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylamino)-3-(oxan-4-ylsulfanyl)propanoate is sourced from PubChem (CID 55139958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).