[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-(2-nitrocyclopropyl)methanone

C15H21N3O3 — CID 71934432

IUPAC[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-(2-nitrocyclopropyl)methanone
SMILESCc1ccc(C)n1C1CCN(C(=O)C2CC2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21N3O3/c1-10-3-4-11(2)17(10)12-5-7-16(8-6-12)15(19)13-9-14(13)18(20)21/h3-4,12-14H,5-9H2,1-2H3
InChIKeyNYGUGGAEYFMVJZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.93
Rot. Bonds3

About [4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-(2-nitrocyclopropyl)methanone

[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-(2-nitrocyclopropyl)methanone (PubChem CID 71934432) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is [4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-(2-nitrocyclopropyl)methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-(2-nitrocyclopropyl)methanone
PubChem CID71934432
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-(2-nitrocyclopropyl)methanone
SMILESCc1ccc(C)n1C1CCN(C(=O)C2CC2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21N3O3/c1-10-3-4-11(2)17(10)12-5-7-16(8-6-12)15(19)13-9-14(13)18(20)21/h3-4,12-14H,5-9H2,1-2H3
InChIKeyNYGUGGAEYFMVJZ-UHFFFAOYSA-N
XLogP1.93
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.93
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

[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone
CID 100856645
(4-cyclohexyloxypiperidin-1-yl)-[(1R,2R)-2-nitrocyclopropyl]methanone
CID 99789161
(4-cyclohexyloxypiperidin-1-yl)-[(1R,2S)-2-nitrocyclopropyl]methanone
CID 99789158
N-[1-[(1R,2S)-2-nitrocyclopropanecarbonyl]piperidin-4-yl]cyclobutanecarboxamide
CID 99803575
N-[1-[(1S,2S)-2-nitrocyclopropanecarbonyl]piperidin-4-yl]cyclobutanecarboxamide
CID 99803576
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1S,2S)-2-nitrocyclopropyl]methanone
CID 51951007
[(1R,2S)-2-nitrocyclopropyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 51950856
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
CID 55998896
trans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate
CID 39870404
3-acetyl-1-cyclopropyl-6-methylpyridin-2-one
CID 82525165
(3S,6R)-6-methyl-1-[(1R,2S)-2-nitrocyclopropanecarbonyl]piperidine-3-carboxamide
CID 94200554
[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone
CID 94664708

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-(2-nitrocyclopropyl)methanone?
The IUPAC name of [4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-(2-nitrocyclopropyl)methanone (CID 71934432) is [4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-(2-nitrocyclopropyl)methanone.
What is the SMILES notation for [4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-(2-nitrocyclopropyl)methanone?
The canonical SMILES for [4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-(2-nitrocyclopropyl)methanone is Cc1ccc(C)n1C1CCN(C(=O)C2CC2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-(2-nitrocyclopropyl)methanone?
The InChIKey is NYGUGGAEYFMVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10-3-4-11(2)17(10)12-5-7-16(8-6-12)15(19)13-9-14(13)18(20)21/h3-4,12-14H,5-9H2,1-2H3.
What are the key properties of [4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-(2-nitrocyclopropyl)methanone?
[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-(2-nitrocyclopropyl)methanone has a molecular weight of 291.35 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-(2-nitrocyclopropyl)methanone is sourced from PubChem (CID 71934432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).