2-methyl-1-[2-(4-nitrophenyl)ethyl]-3-phenylpyrrolidin-3-ol;propanoic acid

C22H28N2O5 — CID 71439946

IUPAC2-methyl-1-[2-(4-nitrophenyl)ethyl]-3-phenylpyrrolidin-3-ol;propanoic acid
SMILESCC1N(CCc2ccc([N+](=O)[O-])cc2)CCC1(O)c1ccccc1.CCC(=O)O
InChIInChI=1S/C19H22N2O3.C3H6O2/c1-15-19(22,17-5-3-2-4-6-17)12-14-20(15)13-11-16-7-9-18(10-8-16)21(23)24;1-2-3(4)5/h2-10,15,22H,11-14H2,1H3;2H2,1H3,(H,4,5)
InChIKeyASQVKNDMNNAWOS-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.60
Rot. Bonds6

About 2-methyl-1-[2-(4-nitrophenyl)ethyl]-3-phenylpyrrolidin-3-ol;propanoic acid

2-methyl-1-[2-(4-nitrophenyl)ethyl]-3-phenylpyrrolidin-3-ol;propanoic acid (PubChem CID 71439946) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-nitrophenyl)ethyl]-3-phenylpyrrolidin-3-ol;propanoic acid.

Molecular Properties

Compound Name2-methyl-1-[2-(4-nitrophenyl)ethyl]-3-phenylpyrrolidin-3-ol;propanoic acid
PubChem CID71439946
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name2-methyl-1-[2-(4-nitrophenyl)ethyl]-3-phenylpyrrolidin-3-ol;propanoic acid
SMILESCC1N(CCc2ccc([N+](=O)[O-])cc2)CCC1(O)c1ccccc1.CCC(=O)O
InChIInChI=1S/C19H22N2O3.C3H6O2/c1-15-19(22,17-5-3-2-4-6-17)12-14-20(15)13-11-16-7-9-18(10-8-16)21(23)24;1-2-3(4)5/h2-10,15,22H,11-14H2,1H3;2H2,1H3,(H,4,5)
InChIKeyASQVKNDMNNAWOS-UHFFFAOYSA-N
XLogP3.60
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.60
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

(3R,4S)-3,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]-4-phenylpiperidine;hydrochloride
CID 70588703
4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid
CID 114426826
1-methyl-2,3-diphenylpyrrolidin-3-ol;propanoic acid
CID 21149890
2-methyl-3-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]-5,5-diphenylimidazol-4-one
CID 10031442
1,3-bis[2-(4-nitrophenyl)ethyl]imidazolidin-2-one
CID 171776955
5-methyl-3-[2-(4-nitrophenyl)ethyl]-5-phenylimidazolidine-2,4-dione
CID 10664801
1-(4-nitrophenyl)-N-[(2R)-4-phenylbutan-2-yl]cyclopropane-1-carboxamide
CID 100789169
(1S)-2-[2-(4-nitrophenyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 52680632
2-methyl-1'-[2-(4-nitrophenyl)ethyl]spiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine];oxalic acid
CID 13476081
3-(3-nitrocarbazol-9-yl)-4-phenyl-1-propylpiperidin-4-ol
CID 139796455
nitrobenzene;propanamide
CID 91549320
4,4-difluoro-1-[2-(4-nitrophenyl)ethyl]piperidine
CID 25223383

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-nitrophenyl)ethyl]-3-phenylpyrrolidin-3-ol;propanoic acid?
The IUPAC name of 2-methyl-1-[2-(4-nitrophenyl)ethyl]-3-phenylpyrrolidin-3-ol;propanoic acid (CID 71439946) is 2-methyl-1-[2-(4-nitrophenyl)ethyl]-3-phenylpyrrolidin-3-ol;propanoic acid.
What is the SMILES notation for 2-methyl-1-[2-(4-nitrophenyl)ethyl]-3-phenylpyrrolidin-3-ol;propanoic acid?
The canonical SMILES for 2-methyl-1-[2-(4-nitrophenyl)ethyl]-3-phenylpyrrolidin-3-ol;propanoic acid is CC1N(CCc2ccc([N+](=O)[O-])cc2)CCC1(O)c1ccccc1.CCC(=O)O.
What is the InChIKey of 2-methyl-1-[2-(4-nitrophenyl)ethyl]-3-phenylpyrrolidin-3-ol;propanoic acid?
The InChIKey is ASQVKNDMNNAWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3.C3H6O2/c1-15-19(22,17-5-3-2-4-6-17)12-14-20(15)13-11-16-7-9-18(10-8-16)21(23)24;1-2-3(4)5/h2-10,15,22H,11-14H2,1H3;2H2,1H3,(H,4,5).
What are the key properties of 2-methyl-1-[2-(4-nitrophenyl)ethyl]-3-phenylpyrrolidin-3-ol;propanoic acid?
2-methyl-1-[2-(4-nitrophenyl)ethyl]-3-phenylpyrrolidin-3-ol;propanoic acid has a molecular weight of 400.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-nitrophenyl)ethyl]-3-phenylpyrrolidin-3-ol;propanoic acid is sourced from PubChem (CID 71439946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).