ditert-butyl 2-(2-pyrrolidin-1-ylsulfonylethyl)piperazine-1,4-dicarboxylate

C20H37N3O6S — CID 22711412

IUPACditert-butyl 2-(2-pyrrolidin-1-ylsulfonylethyl)piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(CCS(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C20H37N3O6S/c1-19(2,3)28-17(24)21-12-13-23(18(25)29-20(4,5)6)16(15-21)9-14-30(26,27)22-10-7-8-11-22/h16H,7-15H2,1-6H3
InChIKeyIEGMGICQJICFDO-UHFFFAOYSA-N
MW447.60 g/mol
LogP2.66
Rot. Bonds4

About ditert-butyl 2-(2-pyrrolidin-1-ylsulfonylethyl)piperazine-1,4-dicarboxylate

ditert-butyl 2-(2-pyrrolidin-1-ylsulfonylethyl)piperazine-1,4-dicarboxylate (PubChem CID 22711412) has the molecular formula C20H37N3O6S and a molecular weight of 447.60 g/mol. Its IUPAC name is ditert-butyl 2-(2-pyrrolidin-1-ylsulfonylethyl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-(2-pyrrolidin-1-ylsulfonylethyl)piperazine-1,4-dicarboxylate
PubChem CID22711412
Molecular FormulaC20H37N3O6S
Molecular Weight447.60 g/mol
Exact Mass447.24
IUPAC Nameditert-butyl 2-(2-pyrrolidin-1-ylsulfonylethyl)piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(CCS(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C20H37N3O6S/c1-19(2,3)28-17(24)21-12-13-23(18(25)29-20(4,5)6)16(15-21)9-14-30(26,27)22-10-7-8-11-22/h16H,7-15H2,1-6H3
InChIKeyIEGMGICQJICFDO-UHFFFAOYSA-N
XLogP2.66
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate
CID 4055116
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
tert-butyl 4-acetyl-3-butylpiperazine-1-carboxylate
CID 171557754
ditert-butyl 2-[[2-methylpropyl(methylsulfonyl)amino]methyl]piperazine-1,4-dicarboxylate
CID 77148405
tert-butyl (3R)-3-ethyl-4-methylsulfonylpiperazine-1-carboxylate
CID 174602342
(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid
CID 175829504
3-(4-hydroxybutyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 69210456
tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 86706996
tert-butyl 2-(hydroxymethyl)-4-prop-2-enoylpiperazine-1-carboxylate
CID 175251885
tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate
CID 87713865
ditert-butyl (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylate
CID 59325118

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(2-pyrrolidin-1-ylsulfonylethyl)piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-(2-pyrrolidin-1-ylsulfonylethyl)piperazine-1,4-dicarboxylate (CID 22711412) is ditert-butyl 2-(2-pyrrolidin-1-ylsulfonylethyl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-(2-pyrrolidin-1-ylsulfonylethyl)piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-(2-pyrrolidin-1-ylsulfonylethyl)piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(CCS(=O)(=O)N2CCCC2)C1.
What is the InChIKey of ditert-butyl 2-(2-pyrrolidin-1-ylsulfonylethyl)piperazine-1,4-dicarboxylate?
The InChIKey is IEGMGICQJICFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O6S/c1-19(2,3)28-17(24)21-12-13-23(18(25)29-20(4,5)6)16(15-21)9-14-30(26,27)22-10-7-8-11-22/h16H,7-15H2,1-6H3.
What are the key properties of ditert-butyl 2-(2-pyrrolidin-1-ylsulfonylethyl)piperazine-1,4-dicarboxylate?
ditert-butyl 2-(2-pyrrolidin-1-ylsulfonylethyl)piperazine-1,4-dicarboxylate has a molecular weight of 447.60 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(2-pyrrolidin-1-ylsulfonylethyl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 22711412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).