methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate

C19H21NO5 — CID 102173330

IUPACmethyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C19H21NO5/c1-24-16-10-8-15(9-11-16)18(13-20(22)23)17(12-19(21)25-2)14-6-4-3-5-7-14/h3-11,17-18H,12-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyMGZQEQBCZAXCGN-ZWKOTPCHSA-N
MW343.38 g/mol
LogP3.40
Rot. Bonds8

About methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate

methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate (PubChem CID 102173330) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
PubChem CID102173330
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namemethyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C19H21NO5/c1-24-16-10-8-15(9-11-16)18(13-20(22)23)17(12-19(21)25-2)14-6-4-3-5-7-14/h3-11,17-18H,12-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyMGZQEQBCZAXCGN-ZWKOTPCHSA-N
XLogP3.40
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate
CID 44604177
(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide
CID 102496979
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
CID 54769690
diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate
CID 102314376
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
(1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 53348923
1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene
CID 139257025
(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
CID 102161157
2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile
CID 121000504
methyl (1Z,2S,3R)-3-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-nitro-2-phenylbutanimidate
CID 46222533

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate?
The IUPAC name of methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate (CID 102173330) is methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate.
What is the SMILES notation for methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate?
The canonical SMILES for methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate is COC(=O)C[C@@H](c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(OC)cc1.
What is the InChIKey of methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate?
The InChIKey is MGZQEQBCZAXCGN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H21NO5/c1-24-16-10-8-15(9-11-16)18(13-20(22)23)17(12-19(21)25-2)14-6-4-3-5-7-14/h3-11,17-18H,12-13H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate?
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate has a molecular weight of 343.38 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate is sourced from PubChem (CID 102173330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).