(2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone

C15H19N3O5 — CID 90512014

IUPAC(2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone
SMILESCC1CCCCN1C(=O)C1CN(C(=O)c2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C15H19N3O5/c1-10-4-2-3-7-17(10)14(19)11-8-16(9-11)15(20)12-5-6-13(23-12)18(21)22/h5-6,10-11H,2-4,7-9H2,1H3
InChIKeyNJQBPIPSLGQVSY-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.66
Rot. Bonds3

About (2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone

(2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone (PubChem CID 90512014) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is (2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone.

Molecular Properties

Compound Name(2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone
PubChem CID90512014
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name(2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone
SMILESCC1CCCCN1C(=O)C1CN(C(=O)c2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C15H19N3O5/c1-10-4-2-3-7-17(10)14(19)11-8-16(9-11)15(20)12-5-6-13(23-12)18(21)22/h5-6,10-11H,2-4,7-9H2,1H3
InChIKeyNJQBPIPSLGQVSY-UHFFFAOYSA-N
XLogP1.66
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.66
H-Bond Donors ≤ 50
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

[(2R)-2-methylpiperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 755150
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
(3S,6R)-6-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxamide
CID 94200834
methyl 1-(5-nitrofuran-2-carbonyl)piperidine-2-carboxylate
CID 115280144
[3-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone;hydrochloride
CID 119489082
[4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 119560801
[2-(1-aminoethyl)morpholin-4-yl]-(5-nitrofuran-2-yl)methanone
CID 81484873
1-(5-nitrofuran-2-carbonyl)-N-(oxolan-2-ylmethyl)azetidine-3-carboxamide
CID 90512076
(5-iodofuran-2-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 2129746
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-nitrofuran-2-yl)methanone
CID 102679582
N-butyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90512000
N,N-bis(2-methoxyethyl)-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90511996

Frequently Asked Questions

What is the IUPAC name of (2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone?
The IUPAC name of (2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone (CID 90512014) is (2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone.
What is the SMILES notation for (2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone?
The canonical SMILES for (2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone is CC1CCCCN1C(=O)C1CN(C(=O)c2ccc([N+](=O)[O-])o2)C1.
What is the InChIKey of (2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone?
The InChIKey is NJQBPIPSLGQVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-10-4-2-3-7-17(10)14(19)11-8-16(9-11)15(20)12-5-6-13(23-12)18(21)22/h5-6,10-11H,2-4,7-9H2,1H3.
What are the key properties of (2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone?
(2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone has a molecular weight of 321.33 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone is sourced from PubChem (CID 90512014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).