(2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid

C22H26N2O5 — CID 69219844

IUPAC(2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N[C@@H]1C(=O)O
InChIInChI=1S/C22H26N2O5/c1-14(2)21(29-13-15-9-5-3-6-10-15)17-19(22(25)26)23-18(20(17)24(27)28)16-11-7-4-8-12-16/h3-12,14,17-21,23H,13H2,1-2H3,(H,25,26)/t17-,18+,19+,20+,21+/m1/s1
InChIKeyQJZPOKOCHSSUGX-SYAJIYQZSA-N
MW398.46 g/mol
LogP3.29
Rot. Bonds8

About (2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid

(2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 69219844) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID69219844
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name(2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N[C@@H]1C(=O)O
InChIInChI=1S/C22H26N2O5/c1-14(2)21(29-13-15-9-5-3-6-10-15)17-19(22(25)26)23-18(20(17)24(27)28)16-11-7-4-8-12-16/h3-12,14,17-21,23H,13H2,1-2H3,(H,25,26)/t17-,18+,19+,20+,21+/m1/s1
InChIKeyQJZPOKOCHSSUGX-SYAJIYQZSA-N
XLogP3.29
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
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

3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid
CID 69219511
3-[[(2S,3R,4S,5S)-5-(furan-2-yl)-3-(2-methyl-1-phenylmethoxypropyl)-4-nitropyrrolidine-2-carbonyl]amino]propanoic acid
CID 67157918
(2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid
CID 132564270
3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 16718113
methyl (2S,3R,4S,5S)-3-[(1S)-1-[(2-fluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-thiophen-2-ylpyrrolidine-2-carboxylate
CID 67158501
2-[[(2S,3R,4S,5S)-5-cyclopropyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitropyrrolidine-2-carbonyl]amino]acetic acid
CID 11350990
methyl 3-[[(2S,3R,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate
CID 67158145
methyl 3-[[(2R,3S,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate
CID 67158146
methyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate
CID 134943790
6-[[(2S,3S,4S,5S)-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]hexanoic acid
CID 71562757
(4-nitro-3,5-diphenylpyrrolidin-2-yl)-phenylmethanone
CID 164666937
methyl (2S,3R,4S,5R)-3-(3-chlorophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 102053252

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid (CID 69219844) is (2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid is CC(C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is QJZPOKOCHSSUGX-SYAJIYQZSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-14(2)21(29-13-15-9-5-3-6-10-15)17-19(22(25)26)23-18(20(17)24(27)28)16-11-7-4-8-12-16/h3-12,14,17-21,23H,13H2,1-2H3,(H,25,26)/t17-,18+,19+,20+,21+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid?
(2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69219844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).