methyl (2R,3R,4S,5S)-5-(3-methoxyphenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate

C23H23N3O6 — CID 132543777

IUPACmethyl (2R,3R,4S,5S)-5-(3-methoxyphenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2cccc(OC)c2)[C@@H](c2onc(C)c2[N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C23H23N3O6/c1-13-21(26(28)29)22(32-25-13)18-17(14-8-5-4-6-9-14)20(23(27)31-3)24-19(18)15-10-7-11-16(12-15)30-2/h4-12,17-20,24H,1-3H3/t17-,18-,19+,20+/m0/s1
InChIKeySIXVPXFVUXRPPT-VNTMZGSJSA-N
MW437.45 g/mol
LogP3.65
Rot. Bonds6

About methyl (2R,3R,4S,5S)-5-(3-methoxyphenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate

methyl (2R,3R,4S,5S)-5-(3-methoxyphenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate (PubChem CID 132543777) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is methyl (2R,3R,4S,5S)-5-(3-methoxyphenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S,5S)-5-(3-methoxyphenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate
PubChem CID132543777
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Namemethyl (2R,3R,4S,5S)-5-(3-methoxyphenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2cccc(OC)c2)[C@@H](c2onc(C)c2[N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C23H23N3O6/c1-13-21(26(28)29)22(32-25-13)18-17(14-8-5-4-6-9-14)20(23(27)31-3)24-19(18)15-10-7-11-16(12-15)30-2/h4-12,17-20,24H,1-3H3/t17-,18-,19+,20+/m0/s1
InChIKeySIXVPXFVUXRPPT-VNTMZGSJSA-N
XLogP3.65
TPSA116.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (2R,3R,4S,5S)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate
CID 132543775
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 (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
CID 102319428
(2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 98153067
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 (1S,3R,3aS,6aR)-5-(4-nitrophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 54769870
methyl (2S,3S,4R,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 102039180
methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate
CID 44597701
2,6-dimethoxy-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)benzamide
CID 134100440
6-N-(3-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478871
N'-[6-(3-methoxyanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23482505

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S,5S)-5-(3-methoxyphenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3R,4S,5S)-5-(3-methoxyphenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate (CID 132543777) is methyl (2R,3R,4S,5S)-5-(3-methoxyphenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S,5S)-5-(3-methoxyphenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4S,5S)-5-(3-methoxyphenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1N[C@H](c2cccc(OC)c2)[C@@H](c2onc(C)c2[N+](=O)[O-])[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2R,3R,4S,5S)-5-(3-methoxyphenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate?
The InChIKey is SIXVPXFVUXRPPT-VNTMZGSJSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-13-21(26(28)29)22(32-25-13)18-17(14-8-5-4-6-9-14)20(23(27)31-3)24-19(18)15-10-7-11-16(12-15)30-2/h4-12,17-20,24H,1-3H3/t17-,18-,19+,20+/m0/s1.
What are the key properties of methyl (2R,3R,4S,5S)-5-(3-methoxyphenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate?
methyl (2R,3R,4S,5S)-5-(3-methoxyphenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate has a molecular weight of 437.45 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S,5S)-5-(3-methoxyphenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 132543777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).