(4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone

C13H20N4O3 — CID 120816822

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone
SMILESCn1c(C(=O)N2CCC(N)C(C)(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-13(2)8-16(7-6-10(13)14)12(18)9-4-5-11(15(9)3)17(19)20/h4-5,10H,6-8,14H2,1-3H3
InChIKeyQGNZUPMNRPWYSU-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.13
Rot. Bonds2

About (4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone

(4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone (PubChem CID 120816822) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone
PubChem CID120816822
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone
SMILESCn1c(C(=O)N2CCC(N)C(C)(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-13(2)8-16(7-6-10(13)14)12(18)9-4-5-11(15(9)3)17(19)20/h4-5,10H,6-8,14H2,1-3H3
InChIKeyQGNZUPMNRPWYSU-UHFFFAOYSA-N
XLogP1.13
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.13
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

[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 79410005
(4-hydroxy-4-methylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 80707042
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-methylpyrrol-2-yl)methanone
CID 120815383
1-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]ethanone
CID 120817657
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride
CID 119639145
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 114778541
1-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 120817656
4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63721518
[3-(bromomethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 80660684
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 120815147
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 120816896
(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone (CID 120816822) is (4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone is Cn1c(C(=O)N2CCC(N)C(C)(C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone?
The InChIKey is QGNZUPMNRPWYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-13(2)8-16(7-6-10(13)14)12(18)9-4-5-11(15(9)3)17(19)20/h4-5,10H,6-8,14H2,1-3H3.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone?
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone has a molecular weight of 280.33 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone is sourced from PubChem (CID 120816822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).