tert-butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7-fluoro-5-nitro-1H-indazol-4-yl)pyrrolidin-3-yl]carbamate

C23H36FN5O5Si — CID 153424231

IUPACtert-butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7-fluoro-5-nitro-1H-indazol-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(c2c([N+](=O)[O-])cc(F)c3[nH]ncc23)C1
InChIInChI=1S/C23H36FN5O5Si/c1-22(2,3)34-21(30)26-14-9-15(13-33-35(7,8)23(4,5)6)28(12-14)20-16-11-25-27-19(16)17(24)10-18(20)29(31)32/h10-11,14-15H,9,12-13H2,1-8H3,(H,25,27)(H,26,30)/t14-,15-/m0/s1
InChIKeyLPEYLZNDCYHOOW-GJZGRUSLSA-N
MW509.66 g/mol
LogP5.10
Rot. Bonds6

About tert-butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7-fluoro-5-nitro-1H-indazol-4-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7-fluoro-5-nitro-1H-indazol-4-yl)pyrrolidin-3-yl]carbamate (PubChem CID 153424231) has the molecular formula C23H36FN5O5Si and a molecular weight of 509.66 g/mol. Its IUPAC name is tert-butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7-fluoro-5-nitro-1H-indazol-4-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7-fluoro-5-nitro-1H-indazol-4-yl)pyrrolidin-3-yl]carbamate
PubChem CID153424231
Molecular FormulaC23H36FN5O5Si
Molecular Weight509.66 g/mol
Exact Mass509.25
IUPAC Nametert-butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7-fluoro-5-nitro-1H-indazol-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(c2c([N+](=O)[O-])cc(F)c3[nH]ncc23)C1
InChIInChI=1S/C23H36FN5O5Si/c1-22(2,3)34-21(30)26-14-9-15(13-33-35(7,8)23(4,5)6)28(12-14)20-16-11-25-27-19(16)17(24)10-18(20)29(31)32/h10-11,14-15H,9,12-13H2,1-8H3,(H,25,27)(H,26,30)/t14-,15-/m0/s1
InChIKeyLPEYLZNDCYHOOW-GJZGRUSLSA-N
XLogP5.10
TPSA122.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.66
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7-fluoro-5-nitro-1H-indazol-4-yl)pyrrolidin-3-yl]carbamate 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 N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7-fluoro-5-nitro-1H-indazol-4-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7-fluoro-5-nitro-1H-indazol-4-yl)pyrrolidin-3-yl]carbamate (CID 153424231) is tert-butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7-fluoro-5-nitro-1H-indazol-4-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7-fluoro-5-nitro-1H-indazol-4-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7-fluoro-5-nitro-1H-indazol-4-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(c2c([N+](=O)[O-])cc(F)c3[nH]ncc23)C1.
What is the InChIKey of tert-butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7-fluoro-5-nitro-1H-indazol-4-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is LPEYLZNDCYHOOW-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H36FN5O5Si/c1-22(2,3)34-21(30)26-14-9-15(13-33-35(7,8)23(4,5)6)28(12-14)20-16-11-25-27-19(16)17(24)10-18(20)29(31)32/h10-11,14-15H,9,12-13H2,1-8H3,(H,25,27)(H,26,30)/t14-,15-/m0/s1.
What are the key properties of tert-butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7-fluoro-5-nitro-1H-indazol-4-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7-fluoro-5-nitro-1H-indazol-4-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 509.66 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(7-fluoro-5-nitro-1H-indazol-4-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 153424231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).