tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-4-nitrobutanoate

C27H27FN2O4 — CID 135027687

IUPACtert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-4-nitrobutanoate
SMILESCC(C)(C)OC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C27H27FN2O4/c1-27(2,3)34-26(31)25(23(18-30(32)33)19-14-16-22(28)17-15-19)29-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,23,25H,18H2,1-3H3/t23-,25+/m1/s1
InChIKeyUPUNPEMGBVHACD-NOZRDPDXSA-N
MW462.52 g/mol
LogP5.43
Rot. Bonds8

About tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-4-nitrobutanoate

tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-4-nitrobutanoate (PubChem CID 135027687) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-4-nitrobutanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-4-nitrobutanoate
PubChem CID135027687
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Nametert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-4-nitrobutanoate
SMILESCC(C)(C)OC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C27H27FN2O4/c1-27(2,3)34-26(31)25(23(18-30(32)33)19-14-16-22(28)17-15-19)29-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,23,25H,18H2,1-3H3/t23-,25+/m1/s1
InChIKeyUPUNPEMGBVHACD-NOZRDPDXSA-N
XLogP5.43
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-4-nitrobutanoate 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 (2S,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-4-nitrobutanoate?
The IUPAC name of tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-4-nitrobutanoate (CID 135027687) is tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-4-nitrobutanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-4-nitrobutanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-4-nitrobutanoate is CC(C)(C)OC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-4-nitrobutanoate?
The InChIKey is UPUNPEMGBVHACD-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-27(2,3)34-26(31)25(23(18-30(32)33)19-14-16-22(28)17-15-19)29-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,23,25H,18H2,1-3H3/t23-,25+/m1/s1.
What are the key properties of tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-4-nitrobutanoate?
tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-4-nitrobutanoate has a molecular weight of 462.52 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-4-nitrobutanoate is sourced from PubChem (CID 135027687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).