(3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane

C26H46N4O4S — CID 163750579

IUPAC(3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane
SMILESC.C.CC(C)(C)OC(=O)N1C[C@H]2CNC[C@H]2C1.Cc1ccc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C13H18N2O2S.C11H20N2O2.2CH4/c1-10-2-4-13(5-3-10)18(16,17)15-8-11-6-14-7-12(11)9-15;1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;;/h2-5,11-12,14H,6-9H2,1H3;8-9,12H,4-7H2,1-3H3;2*1H4/t11-,12+;8-,9+;;
InChIKeyLPQOXZOQTNLVPF-KWYHGBINSA-N
MW510.75 g/mol
LogP3.18
Rot. Bonds2

About (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane

(3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane (PubChem CID 163750579) has the molecular formula C26H46N4O4S and a molecular weight of 510.75 g/mol. Its IUPAC name is (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane.

Molecular Properties

Compound Name(3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane
PubChem CID163750579
Molecular FormulaC26H46N4O4S
Molecular Weight510.75 g/mol
Exact Mass510.32
IUPAC Name(3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane
SMILESC.C.CC(C)(C)OC(=O)N1C[C@H]2CNC[C@H]2C1.Cc1ccc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C13H18N2O2S.C11H20N2O2.2CH4/c1-10-2-4-13(5-3-10)18(16,17)15-8-11-6-14-7-12(11)9-15;1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;;/h2-5,11-12,14H,6-9H2,1H3;8-9,12H,4-7H2,1-3H3;2*1H4/t11-,12+;8-,9+;;
InChIKeyLPQOXZOQTNLVPF-KWYHGBINSA-N
XLogP3.18
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.75
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane with MolForge

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Related Compounds

tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215
tert-butyl 2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;5-[(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 162120116
tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;1H-pyrrole-2-carboxylic acid
CID 68761500
tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 171593133
1-[(3R,5R)-4-[2-[(3R,5R)-1-acetyl-3,5-dimethyl-1,4-azaphosphinan-4-yl]phenyl]-3,5-dimethyl-1,4-azaphosphinan-1-yl]ethanone;tert-butyl (3R,5R)-4-[2-[(3R,5R)-3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-azaphosphinan-4-yl]phenyl]-3,5-dimethyl-1,4-azaphosphinane-1-carboxylate;(3R,5R)-4-[2-[(3R,5R)-3,5-dimethyl-1,4-azaphosphinan-4-yl]phenyl]-3,5-dimethyl-1,4-azaphosphinane;(3R,5R)-4-[2-[(3R,5R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-1,4-azaphosphinan-4-yl]phenyl]-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-1,4-azaphosphinane;(3S,5S)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine;1-[(3R,5R)-4-[2-[(3R,5R)-1-(2,2-dimethylpropanoyl)-3,5-dimethyl-1,4-azaphosphinan-4-yl]phenyl]-3,5-dimethyl-1,4-azaphosphinan-1-yl]-2,2-dimethylpropan-1-one
CID 158942473
5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 158002152
tert-butyl (3aS,4S,6aR)-5-methylidene-4-[(4-methylphenyl)sulfonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 11069233
5-(3,5-dimethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213569
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid
CID 138393747

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane?
The IUPAC name of (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane (CID 163750579) is (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane.
What is the SMILES notation for (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane?
The canonical SMILES for (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane is C.C.CC(C)(C)OC(=O)N1C[C@H]2CNC[C@H]2C1.Cc1ccc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)cc1.
What is the InChIKey of (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane?
The InChIKey is LPQOXZOQTNLVPF-KWYHGBINSA-N. The full InChI is InChI=1S/C13H18N2O2S.C11H20N2O2.2CH4/c1-10-2-4-13(5-3-10)18(16,17)15-8-11-6-14-7-12(11)9-15;1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;;/h2-5,11-12,14H,6-9H2,1H3;8-9,12H,4-7H2,1-3H3;2*1H4/t11-,12+;8-,9+;;.
What are the key properties of (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane?
(3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane has a molecular weight of 510.75 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane is sourced from PubChem (CID 163750579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).