(2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid

C17H16N2O4 — CID 132564270

IUPAC(2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1N[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@H]1c1ccccc1
InChIInChI=1S/C17H16N2O4/c20-17(21)15-13(11-7-3-1-4-8-11)16(19(22)23)14(18-15)12-9-5-2-6-10-12/h1-10,13-16,18H,(H,20,21)/t13-,14-,15-,16+/m0/s1
InChIKeyQWWGHRVMSZGGKZ-YHUYYLMFSA-N
MW312.33 g/mol
LogP2.21
Rot. Bonds4

About (2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid

(2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid (PubChem CID 132564270) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is (2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid
PubChem CID132564270
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name(2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1N[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@H]1c1ccccc1
InChIInChI=1S/C17H16N2O4/c20-17(21)15-13(11-7-3-1-4-8-11)16(19(22)23)14(18-15)12-9-5-2-6-10-12/h1-10,13-16,18H,(H,20,21)/t13-,14-,15-,16+/m0/s1
InChIKeyQWWGHRVMSZGGKZ-YHUYYLMFSA-N
XLogP2.21
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
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

(4-nitro-3,5-diphenylpyrrolidin-2-yl)-phenylmethanone
CID 164666937
tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate
CID 135027204
methyl (2S,3R,4S,5R)-3-(3-chlorophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 102053252
methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 132515210
(2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid
CID 69219844
methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
CID 102319428
3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid
CID 69219511
methyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate
CID 134943790
methyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate
CID 102396649
(S)-[(2R,3R,4S,5R)-5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol
CID 124865478
tert-butyl (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
CID 135027092
[5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol
CID 3402761

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid (CID 132564270) is (2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid is O=C(O)[C@H]1N[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid?
The InChIKey is QWWGHRVMSZGGKZ-YHUYYLMFSA-N. The full InChI is InChI=1S/C17H16N2O4/c20-17(21)15-13(11-7-3-1-4-8-11)16(19(22)23)14(18-15)12-9-5-2-6-10-12/h1-10,13-16,18H,(H,20,21)/t13-,14-,15-,16+/m0/s1.
What are the key properties of (2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid?
(2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 132564270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).