methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbutanoate

C12H23NO3 — CID 79414057

IUPACmethyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbutanoate
SMILESCOCC1CCN(C(C)C(C)C(=O)OC)C1
InChIInChI=1S/C12H23NO3/c1-9(12(14)16-4)10(2)13-6-5-11(7-13)8-15-3/h9-11H,5-8H2,1-4H3
InChIKeyMNSLNRGBCUIWKH-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.15
Rot. Bonds5

About methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbutanoate

methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbutanoate (PubChem CID 79414057) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbutanoate
PubChem CID79414057
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbutanoate
SMILESCOCC1CCN(C(C)C(C)C(=O)OC)C1
InChIInChI=1S/C12H23NO3/c1-9(12(14)16-4)10(2)13-6-5-11(7-13)8-15-3/h9-11H,5-8H2,1-4H3
InChIKeyMNSLNRGBCUIWKH-UHFFFAOYSA-N
XLogP1.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]butanoate
CID 79414420
methyl 3-(4-aminopiperidin-1-yl)-2-methylbutanoate
CID 79406986
methyl 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbutanoate
CID 112626240
methyl 2-methyl-3-(4-propan-2-ylpiperidin-1-yl)butanoate
CID 103498157
N-ethyl-3-[3-(methoxymethyl)pyrrolidin-1-yl]butan-2-amine
CID 64569697
methyl 2-methyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butanoate
CID 79413832
methyl 2-methyl-3-(3-methylpiperidin-1-yl)butanoate
CID 79406800
3-[4-(methoxymethyl)piperidin-1-yl]butanehydrazide
CID 63980494
ethyl 1-(4-methoxy-3-methyl-4-oxobutan-2-yl)piperidine-4-carboxylate
CID 79414013
4-amino-N-ethyl-3-[3-(methoxymethyl)pyrrolidin-1-yl]butanamide
CID 66427812
2-[3-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-ol
CID 64599486
methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoate
CID 115560448

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbutanoate?
The IUPAC name of methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbutanoate (CID 79414057) is methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbutanoate?
The canonical SMILES for methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbutanoate is COCC1CCN(C(C)C(C)C(=O)OC)C1.
What is the InChIKey of methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbutanoate?
The InChIKey is MNSLNRGBCUIWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(12(14)16-4)10(2)13-6-5-11(7-13)8-15-3/h9-11H,5-8H2,1-4H3.
What are the key properties of methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbutanoate?
methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbutanoate has a molecular weight of 229.32 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbutanoate is sourced from PubChem (CID 79414057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).