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

C39H52N6O12S — CID 158687392

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)[C@H]1[C@H](C[N+](=O)[O-])c1c[nH]c2ccccc12.CC(C)(C)OC(=O)N1CC[C@H](OS(C)(=O)=O)[C@H]1[C@H](C[N+](=O)[O-])c1c[nH]c2ccccc12
InChIInChI=1S/C20H27N3O7S.C19H25N3O5/c1-20(2,3)29-19(24)22-10-9-17(30-31(4,27)28)18(22)15(12-23(25)26)14-11-21-16-8-6-5-7-13(14)16;1-19(2,3)27-18(24)21-9-8-16(23)17(21)14(11-22(25)26)13-10-20-15-7-5-4-6-12(13)15/h5-8,11,15,17-18,21H,9-10,12H2,1-4H3;4-7,10,14,16-17,20,23H,8-9,11H2,1-3H3/t15-,17+,18-;14-,16+,17-/m11/s1
InChIKeyIFXIXVLCPALQJL-ATZCRKBPSA-N
MW828.94 g/mol
LogP5.78
Rot. Bonds10

About 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

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 (PubChem CID 158687392) has the molecular formula C39H52N6O12S and a molecular weight of 828.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158687392
Molecular FormulaC39H52N6O12S
Molecular Weight828.94 g/mol
Exact Mass828.34
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)[C@H]1[C@H](C[N+](=O)[O-])c1c[nH]c2ccccc12.CC(C)(C)OC(=O)N1CC[C@H](OS(C)(=O)=O)[C@H]1[C@H](C[N+](=O)[O-])c1c[nH]c2ccccc12
InChIInChI=1S/C20H27N3O7S.C19H25N3O5/c1-20(2,3)29-19(24)22-10-9-17(30-31(4,27)28)18(22)15(12-23(25)26)14-11-21-16-8-6-5-7-13(14)16;1-19(2,3)27-18(24)21-9-8-16(23)17(21)14(11-22(25)26)13-10-20-15-7-5-4-6-12(13)15/h5-8,11,15,17-18,21H,9-10,12H2,1-4H3;4-7,10,14,16-17,20,23H,8-9,11H2,1-3H3/t15-,17+,18-;14-,16+,17-/m11/s1
InChIKeyIFXIXVLCPALQJL-ATZCRKBPSA-N
XLogP5.78
TPSA240.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.94
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC[C@H](O)[C@H]1[C@H](C[N+](=O)[O-])c1c[nH]c2ccccc12.CC(C)(C)OC(=O)N1CC[C@H](OS(C)(=O)=O)[C@H]1[C@H](C[N+](=O)[O-])c1c[nH]c2ccccc12.
What is the InChIKey of 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?
The InChIKey is IFXIXVLCPALQJL-ATZCRKBPSA-N. The full InChI is InChI=1S/C20H27N3O7S.C19H25N3O5/c1-20(2,3)29-19(24)22-10-9-17(30-31(4,27)28)18(22)15(12-23(25)26)14-11-21-16-8-6-5-7-13(14)16;1-19(2,3)27-18(24)21-9-8-16(23)17(21)14(11-22(25)26)13-10-20-15-7-5-4-6-12(13)15/h5-8,11,15,17-18,21H,9-10,12H2,1-4H3;4-7,10,14,16-17,20,23H,8-9,11H2,1-3H3/t15-,17+,18-;14-,16+,17-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 828.94 g/mol, XLogP of 5.78, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158687392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).