2-[(2R,3S,4R,5S)-5-(4-bromophenyl)-3-nitro-4-phenylpyrrolidin-2-yl]pyridine

C21H18BrN3O2 — CID 102263404

IUPAC2-[(2R,3S,4R,5S)-5-(4-bromophenyl)-3-nitro-4-phenylpyrrolidin-2-yl]pyridine
SMILESO=[N+]([O-])[C@H]1[C@H](c2ccccc2)[C@@H](c2ccc(Br)cc2)N[C@H]1c1ccccn1
InChIInChI=1S/C21H18BrN3O2/c22-16-11-9-15(10-12-16)19-18(14-6-2-1-3-7-14)21(25(26)27)20(24-19)17-8-4-5-13-23-17/h1-13,18-21,24H/t18-,19-,20+,21+/m1/s1
InChIKeyBHVIYRCIRFOUSR-CGXNFDGLSA-N
MW424.30 g/mol
LogP4.66
Rot. Bonds4

About 2-[(2R,3S,4R,5S)-5-(4-bromophenyl)-3-nitro-4-phenylpyrrolidin-2-yl]pyridine

2-[(2R,3S,4R,5S)-5-(4-bromophenyl)-3-nitro-4-phenylpyrrolidin-2-yl]pyridine (PubChem CID 102263404) has the molecular formula C21H18BrN3O2 and a molecular weight of 424.30 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5S)-5-(4-bromophenyl)-3-nitro-4-phenylpyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name2-[(2R,3S,4R,5S)-5-(4-bromophenyl)-3-nitro-4-phenylpyrrolidin-2-yl]pyridine
PubChem CID102263404
Molecular FormulaC21H18BrN3O2
Molecular Weight424.30 g/mol
Exact Mass423.06
IUPAC Name2-[(2R,3S,4R,5S)-5-(4-bromophenyl)-3-nitro-4-phenylpyrrolidin-2-yl]pyridine
SMILESO=[N+]([O-])[C@H]1[C@H](c2ccccc2)[C@@H](c2ccc(Br)cc2)N[C@H]1c1ccccn1
InChIInChI=1S/C21H18BrN3O2/c22-16-11-9-15(10-12-16)19-18(14-6-2-1-3-7-14)21(25(26)27)20(24-19)17-8-4-5-13-23-17/h1-13,18-21,24H/t18-,19-,20+,21+/m1/s1
InChIKeyBHVIYRCIRFOUSR-CGXNFDGLSA-N
XLogP4.66
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid
CID 132564270
(4-nitro-3,5-diphenylpyrrolidin-2-yl)-phenylmethanone
CID 164666937
2-[(2S,3S)-3-(4-chlorophenyl)aziridin-2-yl]pyridine
CID 45115080
2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine
CID 3132805
methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 132515210
(1R,3S,3aR,6aS)-5-phenyl-3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 13181503
tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate
CID 135027204
nickel(2+);2-pyridin-2-ylpyridine;nitrate
CID 22572268
2,4,6-tripyridin-2-yl-1,3,5-triazinane
CID 3057069
(S)-[(2R,3R,4S,5R)-5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol
CID 124865478
[5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol
CID 3402761
copper;2-pyridin-2-ylpyridine;dinitrate;trihydrate
CID 173290754

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5S)-5-(4-bromophenyl)-3-nitro-4-phenylpyrrolidin-2-yl]pyridine?
The IUPAC name of 2-[(2R,3S,4R,5S)-5-(4-bromophenyl)-3-nitro-4-phenylpyrrolidin-2-yl]pyridine (CID 102263404) is 2-[(2R,3S,4R,5S)-5-(4-bromophenyl)-3-nitro-4-phenylpyrrolidin-2-yl]pyridine.
What is the SMILES notation for 2-[(2R,3S,4R,5S)-5-(4-bromophenyl)-3-nitro-4-phenylpyrrolidin-2-yl]pyridine?
The canonical SMILES for 2-[(2R,3S,4R,5S)-5-(4-bromophenyl)-3-nitro-4-phenylpyrrolidin-2-yl]pyridine is O=[N+]([O-])[C@H]1[C@H](c2ccccc2)[C@@H](c2ccc(Br)cc2)N[C@H]1c1ccccn1.
What is the InChIKey of 2-[(2R,3S,4R,5S)-5-(4-bromophenyl)-3-nitro-4-phenylpyrrolidin-2-yl]pyridine?
The InChIKey is BHVIYRCIRFOUSR-CGXNFDGLSA-N. The full InChI is InChI=1S/C21H18BrN3O2/c22-16-11-9-15(10-12-16)19-18(14-6-2-1-3-7-14)21(25(26)27)20(24-19)17-8-4-5-13-23-17/h1-13,18-21,24H/t18-,19-,20+,21+/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5S)-5-(4-bromophenyl)-3-nitro-4-phenylpyrrolidin-2-yl]pyridine?
2-[(2R,3S,4R,5S)-5-(4-bromophenyl)-3-nitro-4-phenylpyrrolidin-2-yl]pyridine has a molecular weight of 424.30 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5S)-5-(4-bromophenyl)-3-nitro-4-phenylpyrrolidin-2-yl]pyridine is sourced from PubChem (CID 102263404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).