tert-butyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate

C14H25NO4 — CID 85374092

IUPACtert-butyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)CC(C)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-10(9-12(16)18-5)11-7-6-8-15(11)13(17)19-14(2,3)4/h10-11H,6-9H2,1-5H3
InChIKeyIKVMUYBZZILFMC-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.59
Rot. Bonds3

About tert-butyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 85374092) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
PubChem CID85374092
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nametert-butyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)CC(C)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-10(9-12(16)18-5)11-7-6-8-15(11)13(17)19-14(2,3)4/h10-11H,6-9H2,1-5H3
InChIKeyIKVMUYBZZILFMC-UHFFFAOYSA-N
XLogP2.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

3-((2S)-1-((tert-butoxy)carbonyl)pyrrolidin-2-yl)propanoic acid
CID 10824137
8-[(Tert-butoxy)carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 18507025
exo-8-Boc-8-azabicyclo(3.2.1)octane-3-carboxylic acid
CID 50999080
5-(Tert-butoxycarbonyl)-5-azaspiro[3.4]octane-2-carboxylic acid
CID 56962184
rac-1-tert-butyl 3-methyl (3R,4R)-4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 58748331
5-[(Tert-butoxy)carbonyl]-5-azaspiro[3.4]octane-7-carboxylic acid
CID 139022545
3-[(2R)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]propanoic acid
CID 95732442
3-[(2S)-1-[(tert-butoxy)carbonyl]-2-methylpyrrolidin-2-yl]propanoic acid
CID 137951746
3-{1-[(Tert-butoxy)carbonyl]pyrrolidin-2-yl}-4,4,4-trifluorobutanoic acid
CID 165827466
diethyl 2-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]propanedioate
CID 166440740
tert-Butyl 2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 10801136
tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 15102601

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate (CID 85374092) is tert-butyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate is COC(=O)CC(C)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is IKVMUYBZZILFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-10(9-12(16)18-5)11-7-6-8-15(11)13(17)19-14(2,3)4/h10-11H,6-9H2,1-5H3.
What are the key properties of tert-butyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 85374092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).