methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-4-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate

C21H24N2O5 — CID 169096886

IUPACmethyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-4-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
SMILESCCOc1ccc([C@@H]2[C@@H](C(=O)OC)N[C@@H](c3ccccc3)[C@@]2(C)[N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O5/c1-4-28-16-12-10-14(11-13-16)17-18(20(24)27-3)22-19(21(17,2)23(25)26)15-8-6-5-7-9-15/h5-13,17-19,22H,4H2,1-3H3/t17-,18+,19+,21+/m1/s1
InChIKeyJITSMSNUFDDYCU-JKBKZWBZSA-N
MW384.43 g/mol
LogP3.09
Rot. Bonds6

About methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-4-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate

methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-4-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate (PubChem CID 169096886) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-4-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-4-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
PubChem CID169096886
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Namemethyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-4-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
SMILESCCOc1ccc([C@@H]2[C@@H](C(=O)OC)N[C@@H](c3ccccc3)[C@@]2(C)[N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O5/c1-4-28-16-12-10-14(11-13-16)17-18(20(24)27-3)22-19(21(17,2)23(25)26)15-8-6-5-7-9-15/h5-13,17-19,22H,4H2,1-3H3/t17-,18+,19+,21+/m1/s1
InChIKeyJITSMSNUFDDYCU-JKBKZWBZSA-N
XLogP3.09
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-4-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-4-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate (CID 169096886) is methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-4-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-4-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-4-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate is CCOc1ccc([C@@H]2[C@@H](C(=O)OC)N[C@@H](c3ccccc3)[C@@]2(C)[N+](=O)[O-])cc1.
What is the InChIKey of methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-4-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is JITSMSNUFDDYCU-JKBKZWBZSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-4-28-16-12-10-14(11-13-16)17-18(20(24)27-3)22-19(21(17,2)23(25)26)15-8-6-5-7-9-15/h5-13,17-19,22H,4H2,1-3H3/t17-,18+,19+,21+/m1/s1.
What are the key properties of methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-4-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate?
methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-4-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 3.09, 6 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-(4-ethoxyphenyl)-4-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 169096886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).