[5-(2-benzylpyrrolidin-1-yl)-2-nitrophenyl]-pyrrolidin-1-ylmethanone

C22H25N3O3 — CID 133334064

IUPAC[5-(2-benzylpyrrolidin-1-yl)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(N2CCCC2Cc2ccccc2)ccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C22H25N3O3/c26-22(23-12-4-5-13-23)20-16-19(10-11-21(20)25(27)28)24-14-6-9-18(24)15-17-7-2-1-3-8-17/h1-3,7-8,10-11,16,18H,4-6,9,12-15H2
InChIKeyRPHQDWFWIGMFPI-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.04
Rot. Bonds5

About [5-(2-benzylpyrrolidin-1-yl)-2-nitrophenyl]-pyrrolidin-1-ylmethanone

[5-(2-benzylpyrrolidin-1-yl)-2-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 133334064) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is [5-(2-benzylpyrrolidin-1-yl)-2-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(2-benzylpyrrolidin-1-yl)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID133334064
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name[5-(2-benzylpyrrolidin-1-yl)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(N2CCCC2Cc2ccccc2)ccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C22H25N3O3/c26-22(23-12-4-5-13-23)20-16-19(10-11-21(20)25(27)28)24-14-6-9-18(24)15-17-7-2-1-3-8-17/h1-3,7-8,10-11,16,18H,4-6,9,12-15H2
InChIKeyRPHQDWFWIGMFPI-UHFFFAOYSA-N
XLogP4.04
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
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

1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048607
[5-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133333516
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-nitrobenzoic acid
CID 65320737
4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide
CID 133307626
[2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 52694230
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
[(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 69218686
[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 87023526
2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine
CID 133404891
[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51087984

Frequently Asked Questions

What is the IUPAC name of [5-(2-benzylpyrrolidin-1-yl)-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-(2-benzylpyrrolidin-1-yl)-2-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 133334064) is [5-(2-benzylpyrrolidin-1-yl)-2-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-(2-benzylpyrrolidin-1-yl)-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-(2-benzylpyrrolidin-1-yl)-2-nitrophenyl]-pyrrolidin-1-ylmethanone is O=C(c1cc(N2CCCC2Cc2ccccc2)ccc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of [5-(2-benzylpyrrolidin-1-yl)-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is RPHQDWFWIGMFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-22(23-12-4-5-13-23)20-16-19(10-11-21(20)25(27)28)24-14-6-9-18(24)15-17-7-2-1-3-8-17/h1-3,7-8,10-11,16,18H,4-6,9,12-15H2.
What are the key properties of [5-(2-benzylpyrrolidin-1-yl)-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
[5-(2-benzylpyrrolidin-1-yl)-2-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 379.46 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-benzylpyrrolidin-1-yl)-2-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 133334064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).