(2-ethylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone

C14H21N3O4 — CID 12004548

IUPAC(2-ethylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone
SMILESCCC1CCCCN1C(=O)c1noc(C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-4-10-7-5-6-8-16(10)14(18)11-12(17(19)20)13(9(2)3)21-15-11/h9-10H,4-8H2,1-3H3
InChIKeyLGXHHIMDVJPIKT-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.11
Rot. Bonds4

About (2-ethylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone

(2-ethylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone (PubChem CID 12004548) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is (2-ethylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name(2-ethylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone
PubChem CID12004548
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name(2-ethylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone
SMILESCCC1CCCCN1C(=O)c1noc(C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-4-10-7-5-6-8-16(10)14(18)11-12(17(19)20)13(9(2)3)21-15-11/h9-10H,4-8H2,1-3H3
InChIKeyLGXHHIMDVJPIKT-UHFFFAOYSA-N
XLogP3.11
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.11
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

1-[(5-Isopropyl-4-nitroisoxazol-3-yl)carbonyl]piperidine-4-carboxamide
CID 16187486
N-benzyl-5-isopropyl-N-methyl-4-nitroisoxazole-3-carboxamide
CID 12004877
(2,6-Dimethylpiperidino)(5-methyl-4-nitro-3-isoxazolyl)methanone
CID 12004924
1-[(5-Isopropyl-4-nitroisoxazol-3-yl)carbonyl]piperidine
CID 12004944
(4-Benzylpiperazino)-(5-isopropyl-4-nitro-isoxazol-3-yl)methanone
CID 15945538
N-cyclopentyl-5-isopropyl-4-nitroisoxazole-3-carboxamide
CID 16188048
1-[(5-Isopropyl-4-nitroisoxazol-3-yl)carbonyl]azepane
CID 16188051
4-[(5-Isopropyl-4-nitroisoxazol-3-yl)carbonyl]morpholine
CID 16188054
4-[(5-Methyl-4-nitroisoxazol-3-yl)carbonyl]morpholine
CID 16188083
8-[4-Nitro-5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 20864790
N-cyclohexyl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
CID 20864741
Ethyl 4-[(5-isopropyl-4-nitroisoxazol-3-yl)carbonyl]piperazine-1-carboxylate
CID 15945550

Frequently Asked Questions

What is the IUPAC name of (2-ethylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone?
The IUPAC name of (2-ethylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone (CID 12004548) is (2-ethylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for (2-ethylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for (2-ethylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone is CCC1CCCCN1C(=O)c1noc(C(C)C)c1[N+](=O)[O-].
What is the InChIKey of (2-ethylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone?
The InChIKey is LGXHHIMDVJPIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-4-10-7-5-6-8-16(10)14(18)11-12(17(19)20)13(9(2)3)21-15-11/h9-10H,4-8H2,1-3H3.
What are the key properties of (2-ethylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone?
(2-ethylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone has a molecular weight of 295.34 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 12004548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).