methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate

C13H21NO3S — CID 79327118

IUPACmethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate
SMILESCOC(=O)C(CSC1COC1)(NC1CC1)C1CC1
InChIInChI=1S/C13H21NO3S/c1-16-12(15)13(9-2-3-9,14-10-4-5-10)8-18-11-6-17-7-11/h9-11,14H,2-8H2,1H3
InChIKeyMYZTVPLJZXARQT-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.19
Rot. Bonds7

About methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate

methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate (PubChem CID 79327118) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate
PubChem CID79327118
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Namemethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate
SMILESCOC(=O)C(CSC1COC1)(NC1CC1)C1CC1
InChIInChI=1S/C13H21NO3S/c1-16-12(15)13(9-2-3-9,14-10-4-5-10)8-18-11-6-17-7-11/h9-11,14H,2-8H2,1H3
InChIKeyMYZTVPLJZXARQT-UHFFFAOYSA-N
XLogP1.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate
CID 63915507
ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanoate
CID 63920831
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate
CID 63919069
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate
CID 63921227
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)propanoate
CID 63919975
2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid
CID 63915892
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-methylmorpholin-4-yl)propanoate
CID 63907865
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(dipropylamino)propanoate
CID 63905808
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-propoxyethoxy)propanoate
CID 63920027
methyl 3-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylpropanoate
CID 63115951
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2-difluoroethoxy)propanoate
CID 82006240
2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanamide
CID 63921241

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate?
The IUPAC name of methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate (CID 79327118) is methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate?
The canonical SMILES for methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate is COC(=O)C(CSC1COC1)(NC1CC1)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate?
The InChIKey is MYZTVPLJZXARQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-16-12(15)13(9-2-3-9,14-10-4-5-10)8-18-11-6-17-7-11/h9-11,14H,2-8H2,1H3.
What are the key properties of methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate?
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate has a molecular weight of 271.38 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate is sourced from PubChem (CID 79327118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).