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'}

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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).