dibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate

C26H25NO6 — CID 102314373

IUPACdibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate
SMILESO=C(CC(C(=O)OCc1ccccc1)[C@H](C[N+](=O)[O-])c1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H25NO6/c28-25(32-18-20-10-4-1-5-11-20)16-23(26(29)33-19-21-12-6-2-7-13-21)24(17-27(30)31)22-14-8-3-9-15-22/h1-15,23-24H,16-19H2/t23?,24-/m1/s1
InChIKeyBRFRHAGXSLKVEP-XMMISQBUSA-N
MW447.49 g/mol
LogP4.54
Rot. Bonds11

About dibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate

dibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate (PubChem CID 102314373) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is dibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate
PubChem CID102314373
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Namedibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate
SMILESO=C(CC(C(=O)OCc1ccccc1)[C@H](C[N+](=O)[O-])c1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H25NO6/c28-25(32-18-20-10-4-1-5-11-20)16-23(26(29)33-19-21-12-6-2-7-13-21)24(17-27(30)31)22-14-8-3-9-15-22/h1-15,23-24H,16-19H2/t23?,24-/m1/s1
InChIKeyBRFRHAGXSLKVEP-XMMISQBUSA-N
XLogP4.54
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate
CID 138972811
benzyl 4-amino-3,4-diphenylbutanoate
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[(1R,2R)-4-oxo-1,2-diphenyl-4-phenylmethoxybutyl]azanium chloride
CID 11257534
benzyl 3-nitropropanoate
CID 22960472
diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate
CID 102314376
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
benzyl 3-hydroxybutanoate
CID 562226
(2S,3S)-1-(furan-2-yl)-2-hydroxy-4-nitro-3-phenylbutan-1-one
CID 15953689
dibenzyl 3-hydroxypentanedioate
CID 23067924
(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
CID 102475512
benzyl (3S)-3-diphenylphosphanyl-3-phenylpropanoate
CID 101153060
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate?
The IUPAC name of dibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate (CID 102314373) is dibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate.
What is the SMILES notation for dibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate?
The canonical SMILES for dibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate is O=C(CC(C(=O)OCc1ccccc1)[C@H](C[N+](=O)[O-])c1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate?
The InChIKey is BRFRHAGXSLKVEP-XMMISQBUSA-N. The full InChI is InChI=1S/C26H25NO6/c28-25(32-18-20-10-4-1-5-11-20)16-23(26(29)33-19-21-12-6-2-7-13-21)24(17-27(30)31)22-14-8-3-9-15-22/h1-15,23-24H,16-19H2/t23?,24-/m1/s1.
What are the key properties of dibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate?
dibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate has a molecular weight of 447.49 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate is sourced from PubChem (CID 102314373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).