tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate

C20H31N3O4S — CID 168515233

IUPACtert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2N2CCCC2)CC1
InChIInChI=1S/C20H31N3O4S/c1-20(2,3)27-19(24)23-13-11-22(12-14-23)17-8-7-16(28(4,25)26)15-18(17)21-9-5-6-10-21/h7-8,15H,5-6,9-14H2,1-4H3
InChIKeyUWCJRIIRLBLMAH-UHFFFAOYSA-N
MW409.55 g/mol
LogP2.75
Rot. Bonds3

About tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate

tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate (PubChem CID 168515233) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate
PubChem CID168515233
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Nametert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2N2CCCC2)CC1
InChIInChI=1S/C20H31N3O4S/c1-20(2,3)27-19(24)23-13-11-22(12-14-23)17-8-7-16(28(4,25)26)15-18(17)21-9-5-6-10-21/h7-8,15H,5-6,9-14H2,1-4H3
InChIKeyUWCJRIIRLBLMAH-UHFFFAOYSA-N
XLogP2.75
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylsulfonylphenyl]piperazine-1-carboxylate
CID 168540334
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
1-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-2-bromoethanone
CID 118513757
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate
CID 59706417
tert-butyl 4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029601
tert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate
CID 169302275
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate (CID 168515233) is tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2N2CCCC2)CC1.
What is the InChIKey of tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate?
The InChIKey is UWCJRIIRLBLMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-20(2,3)27-19(24)23-13-11-22(12-14-23)17-8-7-16(28(4,25)26)15-18(17)21-9-5-6-10-21/h7-8,15H,5-6,9-14H2,1-4H3.
What are the key properties of tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate has a molecular weight of 409.55 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 168515233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).