tert-butyl (3aS,4S,5S,6aR)-5-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C20H30N2O5S — CID 10862493

IUPACtert-butyl (3aS,4S,5S,6aR)-5-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2[C@@H](CO)C[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)cc1
InChIInChI=1S/C20H30N2O5S/c1-13-5-7-16(8-6-13)28(25,26)21-18-15(12-23)9-14-10-22(11-17(14)18)19(24)27-20(2,3)4/h5-8,14-15,17-18,21,23H,9-12H2,1-4H3/t14-,15+,17+,18+/m0/s1
InChIKeyRFEGBOWRINPACJ-BURFUSLBSA-N
MW410.54 g/mol
LogP2.14
Rot. Bonds4

About tert-butyl (3aS,4S,5S,6aR)-5-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aS,4S,5S,6aR)-5-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 10862493) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is tert-butyl (3aS,4S,5S,6aR)-5-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4S,5S,6aR)-5-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID10862493
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Nametert-butyl (3aS,4S,5S,6aR)-5-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2[C@@H](CO)C[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)cc1
InChIInChI=1S/C20H30N2O5S/c1-13-5-7-16(8-6-13)28(25,26)21-18-15(12-23)9-14-10-22(11-17(14)18)19(24)27-20(2,3)4/h5-8,14-15,17-18,21,23H,9-12H2,1-4H3/t14-,15+,17+,18+/m0/s1
InChIKeyRFEGBOWRINPACJ-BURFUSLBSA-N
XLogP2.14
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aS,4S,5S,6aR)-5-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,4S,6aR)-5-methylidene-4-[(4-methylphenyl)sulfonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 11069233
tert-butyl N-[[(1S,2S,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentyl]methyl]carbamate
CID 10938875
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl 3-[2-(hydroxymethyl)cyclopropyl]azetidine-1-carboxylate
CID 130138495
(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
tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 169372481
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 97110869
tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 171593133
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidine-1-carboxylate
CID 59421053
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
tert-butyl 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperidine-1-carboxylate
CID 169370645

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4S,5S,6aR)-5-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,4S,5S,6aR)-5-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 10862493) is tert-butyl (3aS,4S,5S,6aR)-5-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,4S,5S,6aR)-5-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,4S,5S,6aR)-5-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H](CO)C[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)cc1.
What is the InChIKey of tert-butyl (3aS,4S,5S,6aR)-5-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is RFEGBOWRINPACJ-BURFUSLBSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-13-5-7-16(8-6-13)28(25,26)21-18-15(12-23)9-14-10-22(11-17(14)18)19(24)27-20(2,3)4/h5-8,14-15,17-18,21,23H,9-12H2,1-4H3/t14-,15+,17+,18+/m0/s1.
What are the key properties of tert-butyl (3aS,4S,5S,6aR)-5-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aS,4S,5S,6aR)-5-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 410.54 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4S,5S,6aR)-5-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 10862493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).