tert-butyl 3-(2-methylthiomorpholin-4-yl)propanoate

C12H23NO2S — CID 115611869

IUPACtert-butyl 3-(2-methylthiomorpholin-4-yl)propanoate
SMILESCC1CN(CCC(=O)OC(C)(C)C)CCS1
InChIInChI=1S/C12H23NO2S/c1-10-9-13(7-8-16-10)6-5-11(14)15-12(2,3)4/h10H,5-9H2,1-4H3
InChIKeyPMMPUHWTCBTZBZ-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.16
Rot. Bonds3

About tert-butyl 3-(2-methylthiomorpholin-4-yl)propanoate

tert-butyl 3-(2-methylthiomorpholin-4-yl)propanoate (PubChem CID 115611869) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is tert-butyl 3-(2-methylthiomorpholin-4-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-methylthiomorpholin-4-yl)propanoate
PubChem CID115611869
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Nametert-butyl 3-(2-methylthiomorpholin-4-yl)propanoate
SMILESCC1CN(CCC(=O)OC(C)(C)C)CCS1
InChIInChI=1S/C12H23NO2S/c1-10-9-13(7-8-16-10)6-5-11(14)15-12(2,3)4/h10H,5-9H2,1-4H3
InChIKeyPMMPUHWTCBTZBZ-UHFFFAOYSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(1,4-thiazepan-4-yl)propanoate
CID 116662810
ethyl 5-[(2R)-2-methylthiomorpholin-4-yl]pentanoate
CID 97215475
tert-butyl 3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate
CID 115643028
tert-butyl 3-(3-aminopiperidin-1-yl)propanoate
CID 116662806
tert-butyl 3-(3-piperidin-1-ylpyrrolidin-1-yl)propanoate
CID 115618197
tert-butyl 3-(2,4-dimethylpyrrolidin-1-yl)propanoate
CID 115644999
tert-butyl 3-[4-(2-hydroxyethyl)piperidin-1-yl]propanoate
CID 70085519
2-[2-(2-methylthiomorpholin-4-yl)ethoxy]ethanol
CID 115642502
2-[4-(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 69321480
tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate
CID 130286925
tert-butyl (2R)-4-(3-ethoxy-3-oxopropyl)-2-methylpiperazine-1-carboxylate
CID 130211602
tert-butyl 3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]propanoate
CID 56800818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methylthiomorpholin-4-yl)propanoate?
The IUPAC name of tert-butyl 3-(2-methylthiomorpholin-4-yl)propanoate (CID 115611869) is tert-butyl 3-(2-methylthiomorpholin-4-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(2-methylthiomorpholin-4-yl)propanoate?
The canonical SMILES for tert-butyl 3-(2-methylthiomorpholin-4-yl)propanoate is CC1CN(CCC(=O)OC(C)(C)C)CCS1.
What is the InChIKey of tert-butyl 3-(2-methylthiomorpholin-4-yl)propanoate?
The InChIKey is PMMPUHWTCBTZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-10-9-13(7-8-16-10)6-5-11(14)15-12(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methylthiomorpholin-4-yl)propanoate?
tert-butyl 3-(2-methylthiomorpholin-4-yl)propanoate has a molecular weight of 245.39 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methylthiomorpholin-4-yl)propanoate is sourced from PubChem (CID 115611869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).