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

C17H24N2O4 — CID 134943790

IUPACmethyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate
SMILESCCCCC[C@H]1[C@H]([N+](=O)[O-])[C@@H](c2ccccc2)N[C@@H]1C(=O)OC
InChIInChI=1S/C17H24N2O4/c1-3-4-6-11-13-15(17(20)23-2)18-14(16(13)19(21)22)12-9-7-5-8-10-12/h5,7-10,13-16,18H,3-4,6,11H2,1-2H3/t13-,14-,15+,16+/m1/s1
InChIKeyWWISFJAIVBYTCL-WCVJEAGWSA-N
MW320.39 g/mol
LogP2.71
Rot. Bonds7

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

methyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate (PubChem CID 134943790) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate
PubChem CID134943790
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namemethyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate
SMILESCCCCC[C@H]1[C@H]([N+](=O)[O-])[C@@H](c2ccccc2)N[C@@H]1C(=O)OC
InChIInChI=1S/C17H24N2O4/c1-3-4-6-11-13-15(17(20)23-2)18-14(16(13)19(21)22)12-9-7-5-8-10-12/h5,7-10,13-16,18H,3-4,6,11H2,1-2H3/t13-,14-,15+,16+/m1/s1
InChIKeyWWISFJAIVBYTCL-WCVJEAGWSA-N
XLogP2.71
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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
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 (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate
CID 102396649
(4-nitro-3,5-diphenylpyrrolidin-2-yl)-phenylmethanone
CID 164666937
(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
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
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
4-O-ethyl 2-O-methyl (2S,3S,4S,5R)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 15195778
3-[1-[(2,6-difluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid
CID 69219511

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate (CID 134943790) is methyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate is CCCCC[C@H]1[C@H]([N+](=O)[O-])[C@@H](c2ccccc2)N[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is WWISFJAIVBYTCL-WCVJEAGWSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-3-4-6-11-13-15(17(20)23-2)18-14(16(13)19(21)22)12-9-7-5-8-10-12/h5,7-10,13-16,18H,3-4,6,11H2,1-2H3/t13-,14-,15+,16+/m1/s1.
What are the key properties of methyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate?
methyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 134943790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).