methyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate

C25H26NO4P — CID 98518869

IUPACmethyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate
SMILESCOC(=O)C([C@H](C)[C@H](C)[N+](=O)[O-])=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26NO4P/c1-19(20(2)26(28)29)24(25(27)30-3)31(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-20H,1-3H3/t19-,20+/m1/s1
InChIKeyAGXZKQDOMNQNTO-UXHICEINSA-N
MW435.46 g/mol
LogP3.63
Rot. Bonds7

About methyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate

methyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate (PubChem CID 98518869) has the molecular formula C25H26NO4P and a molecular weight of 435.46 g/mol. Its IUPAC name is methyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate.

Molecular Properties

Compound Namemethyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate
PubChem CID98518869
Molecular FormulaC25H26NO4P
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC Namemethyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate
SMILESCOC(=O)C([C@H](C)[C@H](C)[N+](=O)[O-])=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26NO4P/c1-19(20(2)26(28)29)24(25(27)30-3)31(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-20H,1-3H3/t19-,20+/m1/s1
InChIKeyAGXZKQDOMNQNTO-UXHICEINSA-N
XLogP3.63
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105
methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 44721250
methyl 2-(triphenyl-λ5-phosphanylidene)butanoate
CID 12696810
dimethyl 2-[(2E)-2-(2-methoxy-2-oxoethylidene)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 139229199
dimethyl 2-[benzoyl(naphthalen-1-yl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 11204537
methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 4131617
dimethyl 2-(3-hydroxy-2,6-dimethylphenyl)-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 132560914
1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
dimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 11606938
methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate
CID 129363626
methyl 3-methyl-4-nitro-5-phenylpentanoate
CID 10800737
benzyl 3-methyl-2-nitrobutanoate
CID 134994512

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate?
The IUPAC name of methyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate (CID 98518869) is methyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate.
What is the SMILES notation for methyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate?
The canonical SMILES for methyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate is COC(=O)C([C@H](C)[C@H](C)[N+](=O)[O-])=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate?
The InChIKey is AGXZKQDOMNQNTO-UXHICEINSA-N. The full InChI is InChI=1S/C25H26NO4P/c1-19(20(2)26(28)29)24(25(27)30-3)31(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-20H,1-3H3/t19-,20+/m1/s1.
What are the key properties of methyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate?
methyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate has a molecular weight of 435.46 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate is sourced from PubChem (CID 98518869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).