tert-butyl (2R,3S)-2-[2-amino-1-(1H-indol-3-yl)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate

C20H29N3O5S — CID 123593229

IUPACtert-butyl (2R,3S)-2-[2-amino-1-(1H-indol-3-yl)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OS(C)(=O)=O)[C@H]1C(CN)c1c[nH]c2ccccc12
InChIInChI=1S/C20H29N3O5S/c1-20(2,3)27-19(24)23-10-9-17(28-29(4,25)26)18(23)14(11-21)15-12-22-16-8-6-5-7-13(15)16/h5-8,12,14,17-18,22H,9-11,21H2,1-4H3/t14?,17-,18+/m0/s1
InChIKeyUBIHSJCRUCKROL-CXRLMVSZSA-N
MW423.54 g/mol
LogP2.56
Rot. Bonds5

About tert-butyl (2R,3S)-2-[2-amino-1-(1H-indol-3-yl)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate

tert-butyl (2R,3S)-2-[2-amino-1-(1H-indol-3-yl)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 123593229) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-[2-amino-1-(1H-indol-3-yl)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-[2-amino-1-(1H-indol-3-yl)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID123593229
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Nametert-butyl (2R,3S)-2-[2-amino-1-(1H-indol-3-yl)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OS(C)(=O)=O)[C@H]1C(CN)c1c[nH]c2ccccc12
InChIInChI=1S/C20H29N3O5S/c1-20(2,3)27-19(24)23-10-9-17(28-29(4,25)26)18(23)14(11-21)15-12-22-16-8-6-5-7-13(15)16/h5-8,12,14,17-18,22H,9-11,21H2,1-4H3/t14?,17-,18+/m0/s1
InChIKeyUBIHSJCRUCKROL-CXRLMVSZSA-N
XLogP2.56
TPSA114.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl (2R,3S)-2-[2-amino-1-(1H-indol-3-yl)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R,3S)-3-hydroxy-2-[(1S)-1-(1H-indol-3-yl)-2-nitroethyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(1H-indol-3-yl)-2-nitroethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate
CID 158687392
4-O-benzyl 1-O-tert-butyl (6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate
CID 159201097
tert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane
CID 143960854
(2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 100981666
tert-butyl 3-[2-amino-1-(5-methyl-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate
CID 83976388
4-O-benzyl 1-O-[1-[2-[[2-(6-fluoro-1H-indol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-methylsulfonyloxypyrrolidin-2-yl]ethyl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] 6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 91054150
tert-butyl (2S,3R)-3-methylsulfonyloxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524679
tert-butyl (2R)-2-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769023
tert-butyl (2R)-2-[ethyl(1H-indol-3-yl)amino]piperidine-1-carboxylate
CID 175261649
tert-butyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101439832
tert-butyl 4-[2-[bis(methylsulfonyl)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate
CID 58617726
4-O-benzyl 1-O-tert-butyl (3aR,6aR)-5-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 67410613

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-[2-amino-1-(1H-indol-3-yl)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-2-[2-amino-1-(1H-indol-3-yl)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate (CID 123593229) is tert-butyl (2R,3S)-2-[2-amino-1-(1H-indol-3-yl)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-2-[2-amino-1-(1H-indol-3-yl)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-2-[2-amino-1-(1H-indol-3-yl)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](OS(C)(=O)=O)[C@H]1C(CN)c1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl (2R,3S)-2-[2-amino-1-(1H-indol-3-yl)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is UBIHSJCRUCKROL-CXRLMVSZSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-20(2,3)27-19(24)23-10-9-17(28-29(4,25)26)18(23)14(11-21)15-12-22-16-8-6-5-7-13(15)16/h5-8,12,14,17-18,22H,9-11,21H2,1-4H3/t14?,17-,18+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-[2-amino-1-(1H-indol-3-yl)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-2-[2-amino-1-(1H-indol-3-yl)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-[2-amino-1-(1H-indol-3-yl)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 123593229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).