(4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate

C15H18BrN3O5 — CID 163211698

IUPAC(4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)[C@H]1C[C@H](Br)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18BrN3O5/c1-17(2)14(20)13-7-11(16)8-18(13)15(21)24-9-10-3-5-12(6-4-10)19(22)23/h3-6,11,13H,7-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyMFRRUZQNBJJZBH-WCQYABFASA-N
MW400.23 g/mol
LogP2.16
Rot. Bonds4

About (4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 163211698) has the molecular formula C15H18BrN3O5 and a molecular weight of 400.23 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID163211698
Molecular FormulaC15H18BrN3O5
Molecular Weight400.23 g/mol
Exact Mass399.04
IUPAC Name(4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)[C@H]1C[C@H](Br)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18BrN3O5/c1-17(2)14(20)13-7-11(16)8-18(13)15(21)24-9-10-3-5-12(6-4-10)19(22)23/h3-6,11,13H,7-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyMFRRUZQNBJJZBH-WCQYABFASA-N
XLogP2.16
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfamoylpyrrolidine-1-carboxylate;(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 161170594
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[bis(trideuteriomethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 71313007
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 86751994
(2S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-trimethylsilyloxypyrrolidine-2-carboxylic acid
CID 57244001
(4-nitrophenyl)methyl (2S,4R)-2-[(1R,2R)-2-(dimethylcarbamoyl)cyclopropyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57235017
(4-nitrophenyl)methyl (4R,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 135188884
(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3R,5S)-5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 99647538
(4R,5S,6S)-3-[(3S)-5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67705883

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate (CID 163211698) is (4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate is CN(C)C(=O)[C@H]1C[C@H](Br)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is MFRRUZQNBJJZBH-WCQYABFASA-N. The full InChI is InChI=1S/C15H18BrN3O5/c1-17(2)14(20)13-7-11(16)8-18(13)15(21)24-9-10-3-5-12(6-4-10)19(22)23/h3-6,11,13H,7-9H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 400.23 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 163211698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).