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

C18H17BrN2O4 — CID 132515210

IUPACmethyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@H]1c1cccc(Br)c1
InChIInChI=1S/C18H17BrN2O4/c1-25-18(22)16-14(12-8-5-9-13(19)10-12)17(21(23)24)15(20-16)11-6-3-2-4-7-11/h2-10,14-17,20H,1H3/t14-,15-,16-,17+/m0/s1
InChIKeyXLVUFEKXSZUQRP-LUKYLMHMSA-N
MW405.25 g/mol
LogP3.06
Rot. Bonds4

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

methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate (PubChem CID 132515210) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
PubChem CID132515210
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Namemethyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@H]1c1cccc(Br)c1
InChIInChI=1S/C18H17BrN2O4/c1-25-18(22)16-14(12-8-5-9-13(19)10-12)17(21(23)24)15(20-16)11-6-3-2-4-7-11/h2-10,14-17,20H,1H3/t14-,15-,16-,17+/m0/s1
InChIKeyXLVUFEKXSZUQRP-LUKYLMHMSA-N
XLogP3.06
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S,3R,4S,5R)-3-(3-chlorophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 102053252
tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate
CID 135027204
(2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid
CID 132564270
methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
CID 102319428
methyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate
CID 102396649
methyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate
CID 134943790
(4-nitro-3,5-diphenylpyrrolidin-2-yl)-phenylmethanone
CID 164666937
methyl (2S,3S,4R,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 102039180
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
dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
CID 56656573
methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate
CID 170946010
methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate
CID 166640242

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate (CID 132515210) is methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate is COC(=O)[C@H]1N[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@H]1c1cccc(Br)c1.
What is the InChIKey of methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is XLVUFEKXSZUQRP-LUKYLMHMSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-25-18(22)16-14(12-8-5-9-13(19)10-12)17(21(23)24)15(20-16)11-6-3-2-4-7-11/h2-10,14-17,20H,1H3/t14-,15-,16-,17+/m0/s1.
What are the key properties of methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate?
methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 405.25 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 132515210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).