ethane;formic acid;(5-methyl-2-pyridinyl)-pyrrolidin-1-ylmethanone

C16H28N2O3 — CID 142369498

IUPACethane;formic acid;(5-methyl-2-pyridinyl)-pyrrolidin-1-ylmethanone
SMILESCC.CC.Cc1ccc(C(=O)N2CCCC2)nc1.O=CO
InChIInChI=1S/C11H14N2O.2C2H6.CH2O2/c1-9-4-5-10(12-8-9)11(14)13-6-2-3-7-13;2*1-2;2-1-3/h4-5,8H,2-3,6-7H2,1H3;2*1-2H3;1H,(H,2,3)
InChIKeyWQMCFGDMDMIHEV-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.38
Rot. Bonds1

About ethane;formic acid;(5-methyl-2-pyridinyl)-pyrrolidin-1-ylmethanone

ethane;formic acid;(5-methyl-2-pyridinyl)-pyrrolidin-1-ylmethanone (PubChem CID 142369498) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethane;formic acid;(5-methyl-2-pyridinyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Nameethane;formic acid;(5-methyl-2-pyridinyl)-pyrrolidin-1-ylmethanone
PubChem CID142369498
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nameethane;formic acid;(5-methyl-2-pyridinyl)-pyrrolidin-1-ylmethanone
SMILESCC.CC.Cc1ccc(C(=O)N2CCCC2)nc1.O=CO
InChIInChI=1S/C11H14N2O.2C2H6.CH2O2/c1-9-4-5-10(12-8-9)11(14)13-6-2-3-7-13;2*1-2;2-1-3/h4-5,8H,2-3,6-7H2,1H3;2*1-2H3;1H,(H,2,3)
InChIKeyWQMCFGDMDMIHEV-UHFFFAOYSA-N
XLogP3.38
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

aziridin-1-yl-(5-methyl-2-pyridinyl)methanone
CID 126996011
(4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone
CID 97240980
ethane;methanol;1-(5-methylpyridine-2-carbonyl)azetidine-3-carbaldehyde
CID 142369524
[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 3487323
azepan-1-yl-(5-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 109182048
azepan-1-yl-[5-(2,5-dimethylanilino)-2-pyridinyl]methanone
CID 109196768
azocan-1-yl-[5-(ethylamino)-2-pyridinyl]methanone
CID 104639816
azepan-1-yl-(5-hydrazinyl-2-pyridinyl)methanone
CID 104642343
5-(pyrrolidine-1-carbonyl)pyrazine-2-carboxylic acid
CID 117213082
N-[4-[[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]amino]phenyl]acetamide
CID 109181915
[5-(2-methylpropylamino)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109181202
azetidin-1-yl-(5-methylpyrimidin-2-yl)methanone
CID 153064839

Frequently Asked Questions

What is the IUPAC name of ethane;formic acid;(5-methyl-2-pyridinyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of ethane;formic acid;(5-methyl-2-pyridinyl)-pyrrolidin-1-ylmethanone (CID 142369498) is ethane;formic acid;(5-methyl-2-pyridinyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for ethane;formic acid;(5-methyl-2-pyridinyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for ethane;formic acid;(5-methyl-2-pyridinyl)-pyrrolidin-1-ylmethanone is CC.CC.Cc1ccc(C(=O)N2CCCC2)nc1.O=CO.
What is the InChIKey of ethane;formic acid;(5-methyl-2-pyridinyl)-pyrrolidin-1-ylmethanone?
The InChIKey is WQMCFGDMDMIHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O.2C2H6.CH2O2/c1-9-4-5-10(12-8-9)11(14)13-6-2-3-7-13;2*1-2;2-1-3/h4-5,8H,2-3,6-7H2,1H3;2*1-2H3;1H,(H,2,3).
What are the key properties of ethane;formic acid;(5-methyl-2-pyridinyl)-pyrrolidin-1-ylmethanone?
ethane;formic acid;(5-methyl-2-pyridinyl)-pyrrolidin-1-ylmethanone has a molecular weight of 296.41 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formic acid;(5-methyl-2-pyridinyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 142369498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).