methyl (2S,3R,4S,5S)-3-[(1S)-1-[(2-fluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-thiophen-2-ylpyrrolidine-2-carboxylate

C21H25FN2O5S — CID 67158501

IUPACmethyl (2S,3R,4S,5S)-3-[(1S)-1-[(2-fluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-thiophen-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@H](c2cccs2)[C@@H]([N+](=O)[O-])[C@@H]1[C@@H](OCc1ccccc1F)C(C)C
InChIInChI=1S/C21H25FN2O5S/c1-12(2)20(29-11-13-7-4-5-8-14(13)22)16-18(21(25)28-3)23-17(19(16)24(26)27)15-9-6-10-30-15/h4-10,12,16-20,23H,11H2,1-3H3/t16-,17-,18+,19+,20+/m1/s1
InChIKeyPYXJEVWBYGKBKQ-SLHNCBLASA-N
MW436.51 g/mol
LogP3.58
Rot. Bonds8

About methyl (2S,3R,4S,5S)-3-[(1S)-1-[(2-fluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-thiophen-2-ylpyrrolidine-2-carboxylate

methyl (2S,3R,4S,5S)-3-[(1S)-1-[(2-fluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-thiophen-2-ylpyrrolidine-2-carboxylate (PubChem CID 67158501) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S)-3-[(1S)-1-[(2-fluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-thiophen-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5S)-3-[(1S)-1-[(2-fluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-thiophen-2-ylpyrrolidine-2-carboxylate
PubChem CID67158501
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Namemethyl (2S,3R,4S,5S)-3-[(1S)-1-[(2-fluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-thiophen-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@H](c2cccs2)[C@@H]([N+](=O)[O-])[C@@H]1[C@@H](OCc1ccccc1F)C(C)C
InChIInChI=1S/C21H25FN2O5S/c1-12(2)20(29-11-13-7-4-5-8-14(13)22)16-18(21(25)28-3)23-17(19(16)24(26)27)15-9-6-10-30-15/h4-10,12,16-20,23H,11H2,1-3H3/t16-,17-,18+,19+,20+/m1/s1
InChIKeyPYXJEVWBYGKBKQ-SLHNCBLASA-N
XLogP3.58
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid
CID 69219511
3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 16718113
(2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid
CID 69219844
methyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate
CID 134943790
2-[(2-fluorophenyl)methoxy]-N-(thiophen-2-ylmethyl)propan-1-amine
CID 63937189
(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 1263208
1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91704405
2-[(2-fluorophenyl)methoxy]-2-thiophen-2-ylethanamine
CID 63932814
2-O-[(2-fluorophenyl)methyl] 1-O-methyl oxalate
CID 175695991
N-[(2-fluorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 43178818
methyl 3-[(2-fluorophenyl)methylamino]-4-methylpentanoate
CID 23067099
methyl 3-[(2-fluorophenyl)methoxy]thiophene-2-carboxylate
CID 134114884

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5S)-3-[(1S)-1-[(2-fluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-thiophen-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5S)-3-[(1S)-1-[(2-fluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-thiophen-2-ylpyrrolidine-2-carboxylate (CID 67158501) is methyl (2S,3R,4S,5S)-3-[(1S)-1-[(2-fluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-thiophen-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5S)-3-[(1S)-1-[(2-fluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-thiophen-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5S)-3-[(1S)-1-[(2-fluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-thiophen-2-ylpyrrolidine-2-carboxylate is COC(=O)[C@H]1N[C@H](c2cccs2)[C@@H]([N+](=O)[O-])[C@@H]1[C@@H](OCc1ccccc1F)C(C)C.
What is the InChIKey of methyl (2S,3R,4S,5S)-3-[(1S)-1-[(2-fluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-thiophen-2-ylpyrrolidine-2-carboxylate?
The InChIKey is PYXJEVWBYGKBKQ-SLHNCBLASA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-12(2)20(29-11-13-7-4-5-8-14(13)22)16-18(21(25)28-3)23-17(19(16)24(26)27)15-9-6-10-30-15/h4-10,12,16-20,23H,11H2,1-3H3/t16-,17-,18+,19+,20+/m1/s1.
What are the key properties of methyl (2S,3R,4S,5S)-3-[(1S)-1-[(2-fluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-thiophen-2-ylpyrrolidine-2-carboxylate?
methyl (2S,3R,4S,5S)-3-[(1S)-1-[(2-fluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-thiophen-2-ylpyrrolidine-2-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5S)-3-[(1S)-1-[(2-fluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-thiophen-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 67158501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).