ethyl 1-[(2S)-2-methylpiperazin-1-yl]sulfonylpyrrolidine-2-carboxylate

C12H23N3O4S — CID 82755269

IUPACethyl 1-[(2S)-2-methylpiperazin-1-yl]sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1S(=O)(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C12H23N3O4S/c1-3-19-12(16)11-5-4-7-15(11)20(17,18)14-8-6-13-9-10(14)2/h10-11,13H,3-9H2,1-2H3/t10-,11?/m0/s1
InChIKeyBDIMUMHJGSSQBM-VUWPPUDQSA-N
MW305.40 g/mol
LogP-0.45
Rot. Bonds4

About ethyl 1-[(2S)-2-methylpiperazin-1-yl]sulfonylpyrrolidine-2-carboxylate

ethyl 1-[(2S)-2-methylpiperazin-1-yl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 82755269) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-methylpiperazin-1-yl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-2-methylpiperazin-1-yl]sulfonylpyrrolidine-2-carboxylate
PubChem CID82755269
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Nameethyl 1-[(2S)-2-methylpiperazin-1-yl]sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1S(=O)(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C12H23N3O4S/c1-3-19-12(16)11-5-4-7-15(11)20(17,18)14-8-6-13-9-10(14)2/h10-11,13H,3-9H2,1-2H3/t10-,11?/m0/s1
InChIKeyBDIMUMHJGSSQBM-VUWPPUDQSA-N
XLogP-0.45
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-methylpiperazin-1-yl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[(2S)-2-methylpiperazin-1-yl]sulfonylpyrrolidine-2-carboxylate (CID 82755269) is ethyl 1-[(2S)-2-methylpiperazin-1-yl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-2-methylpiperazin-1-yl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-2-methylpiperazin-1-yl]sulfonylpyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1S(=O)(=O)N1CCNC[C@@H]1C.
What is the InChIKey of ethyl 1-[(2S)-2-methylpiperazin-1-yl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is BDIMUMHJGSSQBM-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-3-19-12(16)11-5-4-7-15(11)20(17,18)14-8-6-13-9-10(14)2/h10-11,13H,3-9H2,1-2H3/t10-,11?/m0/s1.
What are the key properties of ethyl 1-[(2S)-2-methylpiperazin-1-yl]sulfonylpyrrolidine-2-carboxylate?
ethyl 1-[(2S)-2-methylpiperazin-1-yl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 305.40 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-2-methylpiperazin-1-yl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 82755269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).