methyl 2,2-dimethyl-3-(2-propan-2-ylpyrrolidin-1-yl)propanoate

C13H25NO2 — CID 79621399

IUPACmethyl 2,2-dimethyl-3-(2-propan-2-ylpyrrolidin-1-yl)propanoate
SMILESCOC(=O)C(C)(C)CN1CCCC1C(C)C
InChIInChI=1S/C13H25NO2/c1-10(2)11-7-6-8-14(11)9-13(3,4)12(15)16-5/h10-11H,6-9H2,1-5H3
InChIKeyIMTKDPIBWQAJMP-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.31
Rot. Bonds4

About methyl 2,2-dimethyl-3-(2-propan-2-ylpyrrolidin-1-yl)propanoate

methyl 2,2-dimethyl-3-(2-propan-2-ylpyrrolidin-1-yl)propanoate (PubChem CID 79621399) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(2-propan-2-ylpyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(2-propan-2-ylpyrrolidin-1-yl)propanoate
PubChem CID79621399
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namemethyl 2,2-dimethyl-3-(2-propan-2-ylpyrrolidin-1-yl)propanoate
SMILESCOC(=O)C(C)(C)CN1CCCC1C(C)C
InChIInChI=1S/C13H25NO2/c1-10(2)11-7-6-8-14(11)9-13(3,4)12(15)16-5/h10-11H,6-9H2,1-5H3
InChIKeyIMTKDPIBWQAJMP-UHFFFAOYSA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2,3-dimethylpiperidin-1-yl)-2,2-dimethylpropanoate
CID 79621228
methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethylpropanoate
CID 79620591
methyl 3-(2-acetylpiperidin-1-yl)-2,2-dimethylpropanoate
CID 79624509
methyl 3-[2-(2-hydroxyethyl)piperidin-1-yl]-2,2-dimethylpropanoate
CID 79624536
methyl 2,2-dimethyl-3-[2-(2-oxopropyl)piperidin-1-yl]propanoate
CID 79624007
3,3-dimethyl-4-(2-propan-2-ylpyrrolidin-1-yl)butan-2-amine
CID 66452601
methyl 2,2-dimethyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate
CID 79938716
2-[(2S)-2-propan-2-ylpyrrolidin-1-yl]acetic acid
CID 59252931
N-ethyl-3,3-dimethyl-4-(2-propan-2-ylpyrrolidin-1-yl)butan-2-amine
CID 66452820
methyl 3-[(3R)-3-aminopiperidin-1-yl]-2,2-dimethylpropanoate
CID 102984510
methyl 3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2,2-dimethylpropanoate
CID 79621757
1-ethyl-2-propan-2-ylpyrrolidine;(2S)-1-ethyl-2-propan-2-ylpyrrolidine;(2R)-1-ethyl-2-propan-2-ylpyrrolidine
CID 161279847

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(2-propan-2-ylpyrrolidin-1-yl)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(2-propan-2-ylpyrrolidin-1-yl)propanoate (CID 79621399) is methyl 2,2-dimethyl-3-(2-propan-2-ylpyrrolidin-1-yl)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(2-propan-2-ylpyrrolidin-1-yl)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(2-propan-2-ylpyrrolidin-1-yl)propanoate is COC(=O)C(C)(C)CN1CCCC1C(C)C.
What is the InChIKey of methyl 2,2-dimethyl-3-(2-propan-2-ylpyrrolidin-1-yl)propanoate?
The InChIKey is IMTKDPIBWQAJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(2)11-7-6-8-14(11)9-13(3,4)12(15)16-5/h10-11H,6-9H2,1-5H3.
What are the key properties of methyl 2,2-dimethyl-3-(2-propan-2-ylpyrrolidin-1-yl)propanoate?
methyl 2,2-dimethyl-3-(2-propan-2-ylpyrrolidin-1-yl)propanoate has a molecular weight of 227.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(2-propan-2-ylpyrrolidin-1-yl)propanoate is sourced from PubChem (CID 79621399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).