benzyl (3aS,6aR)-3a-[[(2S)-2-hydroxypropyl]sulfamoylmethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate

C19H28N2O5S — CID 155962700

IUPACbenzyl (3aS,6aR)-3a-[[(2S)-2-hydroxypropyl]sulfamoylmethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
SMILESC[C@H](O)CNS(=O)(=O)C[C@]12CCC[C@H]1N(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C19H28N2O5S/c1-15(22)12-20-27(24,25)14-19-9-5-8-17(19)21(11-10-19)18(23)26-13-16-6-3-2-4-7-16/h2-4,6-7,15,17,20,22H,5,8-14H2,1H3/t15-,17+,19+/m0/s1
InChIKeyCHWNHLVCIILVFK-KVSKMBFKSA-N
MW396.51 g/mol
LogP1.87
Rot. Bonds7

About benzyl (3aS,6aR)-3a-[[(2S)-2-hydroxypropyl]sulfamoylmethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate

benzyl (3aS,6aR)-3a-[[(2S)-2-hydroxypropyl]sulfamoylmethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate (PubChem CID 155962700) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is benzyl (3aS,6aR)-3a-[[(2S)-2-hydroxypropyl]sulfamoylmethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,6aR)-3a-[[(2S)-2-hydroxypropyl]sulfamoylmethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
PubChem CID155962700
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Namebenzyl (3aS,6aR)-3a-[[(2S)-2-hydroxypropyl]sulfamoylmethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
SMILESC[C@H](O)CNS(=O)(=O)C[C@]12CCC[C@H]1N(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C19H28N2O5S/c1-15(22)12-20-27(24,25)14-19-9-5-8-17(19)21(11-10-19)18(23)26-13-16-6-3-2-4-7-16/h2-4,6-7,15,17,20,22H,5,8-14H2,1H3/t15-,17+,19+/m0/s1
InChIKeyCHWNHLVCIILVFK-KVSKMBFKSA-N
XLogP1.87
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (3aS,6aR)-3a-[[(2S)-2-hydroxypropyl]sulfamoylmethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate with MolForge

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Related Compounds

benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]sulfamoylmethyl]morpholine-4-carboxylate
CID 124729039
benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate
CID 177494316
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
CID 67770305
benzyl 4-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 66569243
benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate
CID 126554184
benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate
CID 143448377
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl 2-[(2-aminopropanoylamino)methyl]piperidine-1-carboxylate
CID 77143732
benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate
CID 96552658
benzyl 2-(2-amino-1-hydroxyethyl)azetidine-1-carboxylate
CID 115006762

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6aR)-3a-[[(2S)-2-hydroxypropyl]sulfamoylmethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate?
The IUPAC name of benzyl (3aS,6aR)-3a-[[(2S)-2-hydroxypropyl]sulfamoylmethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate (CID 155962700) is benzyl (3aS,6aR)-3a-[[(2S)-2-hydroxypropyl]sulfamoylmethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl (3aS,6aR)-3a-[[(2S)-2-hydroxypropyl]sulfamoylmethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate?
The canonical SMILES for benzyl (3aS,6aR)-3a-[[(2S)-2-hydroxypropyl]sulfamoylmethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate is C[C@H](O)CNS(=O)(=O)C[C@]12CCC[C@H]1N(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl (3aS,6aR)-3a-[[(2S)-2-hydroxypropyl]sulfamoylmethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate?
The InChIKey is CHWNHLVCIILVFK-KVSKMBFKSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-15(22)12-20-27(24,25)14-19-9-5-8-17(19)21(11-10-19)18(23)26-13-16-6-3-2-4-7-16/h2-4,6-7,15,17,20,22H,5,8-14H2,1H3/t15-,17+,19+/m0/s1.
What are the key properties of benzyl (3aS,6aR)-3a-[[(2S)-2-hydroxypropyl]sulfamoylmethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate?
benzyl (3aS,6aR)-3a-[[(2S)-2-hydroxypropyl]sulfamoylmethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6aR)-3a-[[(2S)-2-hydroxypropyl]sulfamoylmethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 155962700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).