[(2R,6R)-1-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-pyrrolidin-1-ylpyrrolidine-1-carboxylate

C22H34ClN3O4S — CID 143020436

IUPAC[(2R,6R)-1-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-pyrrolidin-1-ylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCC3)C2)N1S(=O)(=O)C1C=CC(Cl)=CC1
InChIInChI=1S/C22H34ClN3O4S/c1-17-5-4-6-20(26(17)31(28,29)21-9-7-18(23)8-10-21)16-30-22(27)25-14-11-19(15-25)24-12-2-3-13-24/h7-9,17,19-21H,2-6,10-16H2,1H3/t17-,19?,20-,21?/m1/s1
InChIKeyVQILZQWEEIFAEE-MAKTXDPSSA-N
MW472.05 g/mol
LogP3.32
Rot. Bonds5

About [(2R,6R)-1-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-pyrrolidin-1-ylpyrrolidine-1-carboxylate

[(2R,6R)-1-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-pyrrolidin-1-ylpyrrolidine-1-carboxylate (PubChem CID 143020436) has the molecular formula C22H34ClN3O4S and a molecular weight of 472.05 g/mol. Its IUPAC name is [(2R,6R)-1-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-pyrrolidin-1-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(2R,6R)-1-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-pyrrolidin-1-ylpyrrolidine-1-carboxylate
PubChem CID143020436
Molecular FormulaC22H34ClN3O4S
Molecular Weight472.05 g/mol
Exact Mass471.20
IUPAC Name[(2R,6R)-1-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-pyrrolidin-1-ylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCC3)C2)N1S(=O)(=O)C1C=CC(Cl)=CC1
InChIInChI=1S/C22H34ClN3O4S/c1-17-5-4-6-20(26(17)31(28,29)21-9-7-18(23)8-10-21)16-30-22(27)25-14-11-19(15-25)24-12-2-3-13-24/h7-9,17,19-21H,2-6,10-16H2,1H3/t17-,19?,20-,21?/m1/s1
InChIKeyVQILZQWEEIFAEE-MAKTXDPSSA-N
XLogP3.32
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.05
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate
CID 58850114
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate
CID 58850229
[(2R,6R)-1-(benzenesulfonyl)-6-methylpiperidin-2-yl]methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate
CID 58850124
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]piperidine-1-carboxylate
CID 143020527
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-(piperidin-1-ylamino)piperidine-1-carboxylate
CID 163768021
[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 58850131
[(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 163912900
2,2,2-trifluoroethyl 3-piperidin-1-ylpyrrolidine-1-carboxylate
CID 63719362
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
CID 58850118
[(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(azepan-1-yl)piperidine-1-carboxylate
CID 67587382
ethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 59403066
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
CID 58850231

Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-1-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-pyrrolidin-1-ylpyrrolidine-1-carboxylate?
The IUPAC name of [(2R,6R)-1-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-pyrrolidin-1-ylpyrrolidine-1-carboxylate (CID 143020436) is [(2R,6R)-1-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-pyrrolidin-1-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for [(2R,6R)-1-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-pyrrolidin-1-ylpyrrolidine-1-carboxylate?
The canonical SMILES for [(2R,6R)-1-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-pyrrolidin-1-ylpyrrolidine-1-carboxylate is C[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCC3)C2)N1S(=O)(=O)C1C=CC(Cl)=CC1.
What is the InChIKey of [(2R,6R)-1-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-pyrrolidin-1-ylpyrrolidine-1-carboxylate?
The InChIKey is VQILZQWEEIFAEE-MAKTXDPSSA-N. The full InChI is InChI=1S/C22H34ClN3O4S/c1-17-5-4-6-20(26(17)31(28,29)21-9-7-18(23)8-10-21)16-30-22(27)25-14-11-19(15-25)24-12-2-3-13-24/h7-9,17,19-21H,2-6,10-16H2,1H3/t17-,19?,20-,21?/m1/s1.
What are the key properties of [(2R,6R)-1-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-pyrrolidin-1-ylpyrrolidine-1-carboxylate?
[(2R,6R)-1-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-pyrrolidin-1-ylpyrrolidine-1-carboxylate has a molecular weight of 472.05 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-1-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-pyrrolidin-1-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 143020436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).