tert-butyl 3-(2,4-dimethylpyrrolidin-1-yl)propanoate

C13H25NO2 — CID 115644999

IUPACtert-butyl 3-(2,4-dimethylpyrrolidin-1-yl)propanoate
SMILESCC1CC(C)N(CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25NO2/c1-10-8-11(2)14(9-10)7-6-12(15)16-13(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyOBGSEFZGHSAASL-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl 3-(2,4-dimethylpyrrolidin-1-yl)propanoate

tert-butyl 3-(2,4-dimethylpyrrolidin-1-yl)propanoate (PubChem CID 115644999) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is tert-butyl 3-(2,4-dimethylpyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2,4-dimethylpyrrolidin-1-yl)propanoate
PubChem CID115644999
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nametert-butyl 3-(2,4-dimethylpyrrolidin-1-yl)propanoate
SMILESCC1CC(C)N(CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25NO2/c1-10-8-11(2)14(9-10)7-6-12(15)16-13(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyOBGSEFZGHSAASL-UHFFFAOYSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(3,5-dimethylpiperidin-1-yl)-4-oxobutanoate
CID 106706964
tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate
CID 130286925
2,4-dimethyl-1-(3-methylbut-3-enyl)pyrrolidine
CID 126995396
tert-butyl 3-(2-methylthiomorpholin-4-yl)propanoate
CID 115611869
methyl 3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propanoate
CID 112544763
tert-butyl 5-(3-methylcyclobutyl)pentanoate
CID 167645462
1-(2,4-dimethylpyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115968533
tert-butyl N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689282
tert-butyl 2-[(1,5-dimethylpyrrolidin-3-yl)amino]acetate
CID 81467364
tert-butyl 3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate
CID 115643028
tert-butyl 3-[(4-methylcyclohexyl)amino]propanoate
CID 103268828
2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylcyclopropyl)propanoate
CID 121403259

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,4-dimethylpyrrolidin-1-yl)propanoate?
The IUPAC name of tert-butyl 3-(2,4-dimethylpyrrolidin-1-yl)propanoate (CID 115644999) is tert-butyl 3-(2,4-dimethylpyrrolidin-1-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(2,4-dimethylpyrrolidin-1-yl)propanoate?
The canonical SMILES for tert-butyl 3-(2,4-dimethylpyrrolidin-1-yl)propanoate is CC1CC(C)N(CCC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2,4-dimethylpyrrolidin-1-yl)propanoate?
The InChIKey is OBGSEFZGHSAASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10-8-11(2)14(9-10)7-6-12(15)16-13(3,4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of tert-butyl 3-(2,4-dimethylpyrrolidin-1-yl)propanoate?
tert-butyl 3-(2,4-dimethylpyrrolidin-1-yl)propanoate has a molecular weight of 227.35 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,4-dimethylpyrrolidin-1-yl)propanoate is sourced from PubChem (CID 115644999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).