ethane;ethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate;formic acid

C16H33NO5 — CID 141179041

IUPACethane;ethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate;formic acid
SMILESCC.CC.CCOC(=O)C1C(=O)NCC1CC(C)C.O=CO
InChIInChI=1S/C11H19NO3.2C2H6.CH2O2/c1-4-15-11(14)9-8(5-7(2)3)6-12-10(9)13;2*1-2;2-1-3/h7-9H,4-6H2,1-3H3,(H,12,13);2*1-2H3;1H,(H,2,3)
InChIKeyKDSPAXAEZUFQAJ-UHFFFAOYSA-N
MW319.44 g/mol
LogP2.71
Rot. Bonds4

About ethane;ethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate;formic acid

ethane;ethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate;formic acid (PubChem CID 141179041) has the molecular formula C16H33NO5 and a molecular weight of 319.44 g/mol. Its IUPAC name is ethane;ethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate;formic acid.

Molecular Properties

Compound Nameethane;ethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate;formic acid
PubChem CID141179041
Molecular FormulaC16H33NO5
Molecular Weight319.44 g/mol
Exact Mass319.24
IUPAC Nameethane;ethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate;formic acid
SMILESCC.CC.CCOC(=O)C1C(=O)NCC1CC(C)C.O=CO
InChIInChI=1S/C11H19NO3.2C2H6.CH2O2/c1-4-15-11(14)9-8(5-7(2)3)6-12-10(9)13;2*1-2;2-1-3/h7-9H,4-6H2,1-3H3,(H,12,13);2*1-2H3;1H,(H,2,3)
InChIKeyKDSPAXAEZUFQAJ-UHFFFAOYSA-N
XLogP2.71
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate
CID 22298238
ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 165064993
3-methyl-4-(2-methylpropyl)pyrrolidin-2-one;4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylic acid
CID 159747193
ethyl (1R,6S)-2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 6545980
ethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 169274214
ethyl (4R,4aR,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-4-carboxylate
CID 6541014
ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
CID 139293918
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
ethyl 4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 130007839
ethyl 4-hydroxy-5-(2-methylpropyl)-3,6-dioxopiperazine-2-carboxylate
CID 19969538
sodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide
CID 157149702
ethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
CID 122402974

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate;formic acid?
The IUPAC name of ethane;ethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate;formic acid (CID 141179041) is ethane;ethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate;formic acid.
What is the SMILES notation for ethane;ethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate;formic acid?
The canonical SMILES for ethane;ethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate;formic acid is CC.CC.CCOC(=O)C1C(=O)NCC1CC(C)C.O=CO.
What is the InChIKey of ethane;ethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate;formic acid?
The InChIKey is KDSPAXAEZUFQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3.2C2H6.CH2O2/c1-4-15-11(14)9-8(5-7(2)3)6-12-10(9)13;2*1-2;2-1-3/h7-9H,4-6H2,1-3H3,(H,12,13);2*1-2H3;1H,(H,2,3).
What are the key properties of ethane;ethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate;formic acid?
ethane;ethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate;formic acid has a molecular weight of 319.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate;formic acid is sourced from PubChem (CID 141179041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).