(1-methylpiperidin-4-yl) 3-methyl-4-propan-2-ylbenzoate

C17H25NO2 — CID 130399843

IUPAC(1-methylpiperidin-4-yl) 3-methyl-4-propan-2-ylbenzoate
SMILESCc1cc(C(=O)OC2CCN(C)CC2)ccc1C(C)C
InChIInChI=1S/C17H25NO2/c1-12(2)16-6-5-14(11-13(16)3)17(19)20-15-7-9-18(4)10-8-15/h5-6,11-12,15H,7-10H2,1-4H3
InChIKeyJWTXFGLINKAJAL-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.37
Rot. Bonds3

About (1-methylpiperidin-4-yl) 3-methyl-4-propan-2-ylbenzoate

(1-methylpiperidin-4-yl) 3-methyl-4-propan-2-ylbenzoate (PubChem CID 130399843) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 3-methyl-4-propan-2-ylbenzoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 3-methyl-4-propan-2-ylbenzoate
PubChem CID130399843
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(1-methylpiperidin-4-yl) 3-methyl-4-propan-2-ylbenzoate
SMILESCc1cc(C(=O)OC2CCN(C)CC2)ccc1C(C)C
InChIInChI=1S/C17H25NO2/c1-12(2)16-6-5-14(11-13(16)3)17(19)20-15-7-9-18(4)10-8-15/h5-6,11-12,15H,7-10H2,1-4H3
InChIKeyJWTXFGLINKAJAL-UHFFFAOYSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

oxolan-3-yl 3-methyl-4-propan-2-ylbenzoate
CID 130428223
(1-methylpiperidin-4-yl) 3-methylbenzoate chloride
CID 53347537
(1-methylpiperidin-4-yl) 3,4-dimethoxybenzoate;hydrochloride
CID 2948697
(1-methylpiperidin-4-yl) 4-amino-3-methoxybenzoate
CID 104783906
(1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride
CID 2942243
(1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate
CID 60631318
(1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate
CID 60717309
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methyl-4-propan-2-ylphenyl)methanone
CID 58969991
1-(3-methyl-4-propan-2-ylphenyl)ethanone
CID 89071977
(5-chloro-3-pyridinyl) 3-methyl-4-propan-2-ylbenzoate
CID 145367175
(3-hydroxyazetidin-1-yl)-(3-methyl-4-propan-2-ylphenyl)methanone
CID 145367102
(1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate
CID 112741420

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 3-methyl-4-propan-2-ylbenzoate?
The IUPAC name of (1-methylpiperidin-4-yl) 3-methyl-4-propan-2-ylbenzoate (CID 130399843) is (1-methylpiperidin-4-yl) 3-methyl-4-propan-2-ylbenzoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 3-methyl-4-propan-2-ylbenzoate?
The canonical SMILES for (1-methylpiperidin-4-yl) 3-methyl-4-propan-2-ylbenzoate is Cc1cc(C(=O)OC2CCN(C)CC2)ccc1C(C)C.
What is the InChIKey of (1-methylpiperidin-4-yl) 3-methyl-4-propan-2-ylbenzoate?
The InChIKey is JWTXFGLINKAJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12(2)16-6-5-14(11-13(16)3)17(19)20-15-7-9-18(4)10-8-15/h5-6,11-12,15H,7-10H2,1-4H3.
What are the key properties of (1-methylpiperidin-4-yl) 3-methyl-4-propan-2-ylbenzoate?
(1-methylpiperidin-4-yl) 3-methyl-4-propan-2-ylbenzoate has a molecular weight of 275.39 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 3-methyl-4-propan-2-ylbenzoate is sourced from PubChem (CID 130399843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).