methyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate

C11H21NO2 — CID 117242456

IUPACmethyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate
SMILESCOC(=O)C(CN1CCCC1)C(C)C
InChIInChI=1S/C11H21NO2/c1-9(2)10(11(13)14-3)8-12-6-4-5-7-12/h9-10H,4-8H2,1-3H3
InChIKeyVNAJLQMZJPCTTE-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.53
Rot. Bonds4

About methyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate

methyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate (PubChem CID 117242456) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is methyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate
PubChem CID117242456
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Namemethyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate
SMILESCOC(=O)C(CN1CCCC1)C(C)C
InChIInChI=1S/C11H21NO2/c1-9(2)10(11(13)14-3)8-12-6-4-5-7-12/h9-10H,4-8H2,1-3H3
InChIKeyVNAJLQMZJPCTTE-UHFFFAOYSA-N
XLogP1.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate
CID 117242458
methyl 2-amino-3-piperidin-1-ylpropanoate
CID 10988984
methyl 3-(azepan-1-yl)-2-bromopropanoate
CID 81099899
methyl 2-(hydroxymethyl)-3-methylbutanoate
CID 11062523
methyl 4,4-dimethyl-2-(piperidin-1-ylmethyl)pentanoate
CID 117242052
[(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate
CID 166072024
tert-butyl 2-(1-pyrrolidin-1-ylpropan-2-ylamino)propanoate
CID 66337589
methyl 2-methyl-3-(4-silylpiperazin-1-yl)propanoate
CID 154186971
methyl 3-methyl-2-pyrrolidin-1-ylbutanoate
CID 43866498
methyl 2-bromo-3-(4-propan-2-ylpiperazin-1-yl)propanoate
CID 81100376
methyl 3-(4-tert-butylpiperazin-1-yl)-2-methylpropanoate
CID 61432891
methyl 3-(aziridin-1-yl)-2-cyanopropanoate
CID 57033224

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate?
The IUPAC name of methyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate (CID 117242456) is methyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate?
The canonical SMILES for methyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate is COC(=O)C(CN1CCCC1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate?
The InChIKey is VNAJLQMZJPCTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-9(2)10(11(13)14-3)8-12-6-4-5-7-12/h9-10H,4-8H2,1-3H3.
What are the key properties of methyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate?
methyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate has a molecular weight of 199.29 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate is sourced from PubChem (CID 117242456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).