N-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-2-(4-nitrophenoxy)acetamide

C19H21N3O4 — CID 97249380

IUPACN-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-2-(4-nitrophenoxy)acetamide
SMILESCN1C[C@@H](NC(=O)COc2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C19H21N3O4/c1-21-11-17(14-5-3-2-4-6-14)18(12-21)20-19(23)13-26-16-9-7-15(8-10-16)22(24)25/h2-10,17-18H,11-13H2,1H3,(H,20,23)/t17-,18+/m0/s1
InChIKeyWIPWDBURFAJREA-ZWKOTPCHSA-N
MW355.39 g/mol
LogP2.19
Rot. Bonds6

About N-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-2-(4-nitrophenoxy)acetamide

N-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-2-(4-nitrophenoxy)acetamide (PubChem CID 97249380) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-2-(4-nitrophenoxy)acetamide
PubChem CID97249380
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC NameN-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-2-(4-nitrophenoxy)acetamide
SMILESCN1C[C@@H](NC(=O)COc2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C19H21N3O4/c1-21-11-17(14-5-3-2-4-6-14)18(12-21)20-19(23)13-26-16-9-7-15(8-10-16)22(24)25/h2-10,17-18H,11-13H2,1H3,(H,20,23)/t17-,18+/m0/s1
InChIKeyWIPWDBURFAJREA-ZWKOTPCHSA-N
XLogP2.19
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.19
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

2-(4-nitrophenoxy)-N'-phenylacetohydrazide
CID 739659
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide
CID 11907144
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
N'-[2-(4-nitrophenoxy)acetyl]-2-phenylacetohydrazide
CID 922307
N-(4-hydroxycyclohexyl)-2-(4-nitrophenoxy)acetamide
CID 43389141
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
CID 7079987
N-(3,3-dimethylcyclopentyl)-2-(4-nitrophenoxy)acetamide
CID 115880765
2-(4-nitrophenoxy)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2632338
2-(4-nitrophenoxy)-N-phenylmethoxyacetamide
CID 41248168
N-(2,2-diphenylethyl)-2-(4-nitrophenoxy)acetamide
CID 41161668
N-(2-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2787243
2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone
CID 41293733

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-2-(4-nitrophenoxy)acetamide (CID 97249380) is N-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-2-(4-nitrophenoxy)acetamide is CN1C[C@@H](NC(=O)COc2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2)C1.
What is the InChIKey of N-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is WIPWDBURFAJREA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-21-11-17(14-5-3-2-4-6-14)18(12-21)20-19(23)13-26-16-9-7-15(8-10-16)22(24)25/h2-10,17-18H,11-13H2,1H3,(H,20,23)/t17-,18+/m0/s1.
What are the key properties of N-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-2-(4-nitrophenoxy)acetamide?
N-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 355.39 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 97249380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).