methyl 2-(3-propan-2-ylpyrrolidin-1-yl)hexanoate

C14H27NO2 — CID 112698247

IUPACmethyl 2-(3-propan-2-ylpyrrolidin-1-yl)hexanoate
SMILESCCCCC(C(=O)OC)N1CCC(C(C)C)C1
InChIInChI=1S/C14H27NO2/c1-5-6-7-13(14(16)17-4)15-9-8-12(10-15)11(2)3/h11-13H,5-10H2,1-4H3
InChIKeyZJKLLIFUVLSUSJ-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.70
Rot. Bonds6

About methyl 2-(3-propan-2-ylpyrrolidin-1-yl)hexanoate

methyl 2-(3-propan-2-ylpyrrolidin-1-yl)hexanoate (PubChem CID 112698247) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is methyl 2-(3-propan-2-ylpyrrolidin-1-yl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(3-propan-2-ylpyrrolidin-1-yl)hexanoate
PubChem CID112698247
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Namemethyl 2-(3-propan-2-ylpyrrolidin-1-yl)hexanoate
SMILESCCCCC(C(=O)OC)N1CCC(C(C)C)C1
InChIInChI=1S/C14H27NO2/c1-5-6-7-13(14(16)17-4)15-9-8-12(10-15)11(2)3/h11-13H,5-10H2,1-4H3
InChIKeyZJKLLIFUVLSUSJ-UHFFFAOYSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[3-(diethylamino)pyrrolidin-1-yl]hexanoate
CID 113246249
methyl 2-[3-(trifluoromethyl)pyrrolidin-1-yl]hexanoate
CID 113341341
methyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)hexanoate
CID 115618301
methyl 2-(4-methylazepan-1-yl)hexanoate
CID 112695834
methyl 2-(4-methylpiperazin-1-yl)hexanoate
CID 115608220
methyl 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)hexanoate
CID 115722973
methyl 2-(3-ethyl-4-methylpiperazin-1-yl)hexanoate
CID 113373633
methyl 2-(4-ethylpiperazin-1-yl)hexanoate
CID 115608216
methyl 2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)hexanoate
CID 112697491
methyl 2-methyl-3-(4-propan-2-ylpiperidin-1-yl)butanoate
CID 103498157
methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate
CID 115666836
1-hexan-2-yl-4-propan-2-ylpiperidine
CID 67564256

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-propan-2-ylpyrrolidin-1-yl)hexanoate?
The IUPAC name of methyl 2-(3-propan-2-ylpyrrolidin-1-yl)hexanoate (CID 112698247) is methyl 2-(3-propan-2-ylpyrrolidin-1-yl)hexanoate.
What is the SMILES notation for methyl 2-(3-propan-2-ylpyrrolidin-1-yl)hexanoate?
The canonical SMILES for methyl 2-(3-propan-2-ylpyrrolidin-1-yl)hexanoate is CCCCC(C(=O)OC)N1CCC(C(C)C)C1.
What is the InChIKey of methyl 2-(3-propan-2-ylpyrrolidin-1-yl)hexanoate?
The InChIKey is ZJKLLIFUVLSUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-5-6-7-13(14(16)17-4)15-9-8-12(10-15)11(2)3/h11-13H,5-10H2,1-4H3.
What are the key properties of methyl 2-(3-propan-2-ylpyrrolidin-1-yl)hexanoate?
methyl 2-(3-propan-2-ylpyrrolidin-1-yl)hexanoate has a molecular weight of 241.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-propan-2-ylpyrrolidin-1-yl)hexanoate is sourced from PubChem (CID 112698247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).