methyl 3-[(2S)-2-methylpiperazin-1-yl]sulfonylpropanoate

C9H18N2O4S — CID 82755874

IUPACmethyl 3-[(2S)-2-methylpiperazin-1-yl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C9H18N2O4S/c1-8-7-10-4-5-11(8)16(13,14)6-3-9(12)15-2/h8,10H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyBHJLBRYBYRPNFJ-QMMMGPOBSA-N
MW250.32 g/mol
LogP-0.83
Rot. Bonds4

About methyl 3-[(2S)-2-methylpiperazin-1-yl]sulfonylpropanoate

methyl 3-[(2S)-2-methylpiperazin-1-yl]sulfonylpropanoate (PubChem CID 82755874) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 3-[(2S)-2-methylpiperazin-1-yl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-2-methylpiperazin-1-yl]sulfonylpropanoate
PubChem CID82755874
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Namemethyl 3-[(2S)-2-methylpiperazin-1-yl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C9H18N2O4S/c1-8-7-10-4-5-11(8)16(13,14)6-3-9(12)15-2/h8,10H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyBHJLBRYBYRPNFJ-QMMMGPOBSA-N
XLogP-0.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(2S)-2-methylpiperazin-1-yl]sulfonylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-but-3-enylsulfonyl-2-methylpiperazine
CID 99602422
1-(3,3-dimethylbutylsulfonyl)-2-methylpiperazine
CID 103828936
1-(2-ethoxyethylsulfonyl)-2-methylpiperazine;hydrochloride
CID 119969815
2-methyl-1-(methylsulfonylmethylsulfonyl)piperazine
CID 82842565
(2R)-1-(3-methoxy-3-oxopropyl)sulfonylpiperidine-2-carboxylic acid
CID 79034671
methyl 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoate
CID 54951766
(2R)-2-methyl-1-prop-2-enylsulfonylpiperazine
CID 82755088
methyl 3-[[(3S)-pyrrolidin-3-yl]sulfamoyl]propanoate
CID 79684956
1-butylsulfonyl-2-methyl-1,4-diazepane
CID 82243284
2-methyl-1-(2-methylbutylsulfonyl)piperazine
CID 119970041
methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate
CID 66794420
(2R)-1-(cyclohexylmethylsulfonyl)-2-methylpiperazine;hydrochloride
CID 120717011

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-2-methylpiperazin-1-yl]sulfonylpropanoate?
The IUPAC name of methyl 3-[(2S)-2-methylpiperazin-1-yl]sulfonylpropanoate (CID 82755874) is methyl 3-[(2S)-2-methylpiperazin-1-yl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[(2S)-2-methylpiperazin-1-yl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[(2S)-2-methylpiperazin-1-yl]sulfonylpropanoate is COC(=O)CCS(=O)(=O)N1CCNC[C@@H]1C.
What is the InChIKey of methyl 3-[(2S)-2-methylpiperazin-1-yl]sulfonylpropanoate?
The InChIKey is BHJLBRYBYRPNFJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-8-7-10-4-5-11(8)16(13,14)6-3-9(12)15-2/h8,10H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl 3-[(2S)-2-methylpiperazin-1-yl]sulfonylpropanoate?
methyl 3-[(2S)-2-methylpiperazin-1-yl]sulfonylpropanoate has a molecular weight of 250.32 g/mol, XLogP of -0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-2-methylpiperazin-1-yl]sulfonylpropanoate is sourced from PubChem (CID 82755874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).