methyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate

C22H20N2O5 — CID 102396649

IUPACmethyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccco1
InChIInChI=1S/C22H20N2O5/c1-28-22(25)20-18(17-8-5-13-29-17)21(24(26)27)19(23-20)16-11-9-15(10-12-16)14-6-3-2-4-7-14/h2-13,18-21,23H,1H3/t18-,19+,20+,21+/m1/s1
InChIKeyNDVINEVMYWGNFW-ANULTFPQSA-N
MW392.41 g/mol
LogP3.56
Rot. Bonds5

About methyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate

methyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate (PubChem CID 102396649) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate
PubChem CID102396649
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Namemethyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccco1
InChIInChI=1S/C22H20N2O5/c1-28-22(25)20-18(17-8-5-13-29-17)21(24(26)27)19(23-20)16-11-9-15(10-12-16)14-6-3-2-4-7-14/h2-13,18-21,23H,1H3/t18-,19+,20+,21+/m1/s1
InChIKeyNDVINEVMYWGNFW-ANULTFPQSA-N
XLogP3.56
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
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

methyl (2S,3R,4S,5R)-3-(3-chlorophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 102053252
methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 132515210
methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
CID 102319428
tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate
CID 135027204
methyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate
CID 134943790
(2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid
CID 132564270
methyl (2R,3R,4S,5S)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate
CID 132543775
(4-nitro-3,5-diphenylpyrrolidin-2-yl)-phenylmethanone
CID 164666937
methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate
CID 44597701
methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate
CID 132543773
methyl (2S,3S,4R,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 102039180
3-[[(2S,3R,4S,5S)-5-(furan-2-yl)-3-(2-methyl-1-phenylmethoxypropyl)-4-nitropyrrolidine-2-carbonyl]amino]propanoic acid
CID 67157918

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate (CID 102396649) is methyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate is COC(=O)[C@H]1N[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccco1.
What is the InChIKey of methyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate?
The InChIKey is NDVINEVMYWGNFW-ANULTFPQSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-28-22(25)20-18(17-8-5-13-29-17)21(24(26)27)19(23-20)16-11-9-15(10-12-16)14-6-3-2-4-7-14/h2-13,18-21,23H,1H3/t18-,19+,20+,21+/m1/s1.
What are the key properties of methyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate?
methyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 102396649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).