tert-butyl 2-methyl-4-(2-methylbenzoyl)oxypiperidine-1-carboxylate

C19H27NO4 — CID 175474929

IUPACtert-butyl 2-methyl-4-(2-methylbenzoyl)oxypiperidine-1-carboxylate
SMILESCc1ccccc1C(=O)OC1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C19H27NO4/c1-13-8-6-7-9-16(13)17(21)23-15-10-11-20(14(2)12-15)18(22)24-19(3,4)5/h6-9,14-15H,10-12H2,1-5H3
InChIKeyPQCXPVWTUPCEKO-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.94
Rot. Bonds2

About tert-butyl 2-methyl-4-(2-methylbenzoyl)oxypiperidine-1-carboxylate

tert-butyl 2-methyl-4-(2-methylbenzoyl)oxypiperidine-1-carboxylate (PubChem CID 175474929) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-(2-methylbenzoyl)oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-(2-methylbenzoyl)oxypiperidine-1-carboxylate
PubChem CID175474929
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametert-butyl 2-methyl-4-(2-methylbenzoyl)oxypiperidine-1-carboxylate
SMILESCc1ccccc1C(=O)OC1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C19H27NO4/c1-13-8-6-7-9-16(13)17(21)23-15-10-11-20(14(2)12-15)18(22)24-19(3,4)5/h6-9,14-15H,10-12H2,1-5H3
InChIKeyPQCXPVWTUPCEKO-UHFFFAOYSA-N
XLogP3.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,4R)-4-(1-benzylpyridin-1-ium-4-yl)oxy-2-methylpiperidine-1-carboxylate
CID 178161354
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
(2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51695333
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl (2R,4S)-2-methyl-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]piperidine-1-carboxylate
CID 100683153
tert-butyl 2-methyl-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]piperidine-1-carboxylate
CID 119039771
tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate
CID 175815373
tert-butyl (2S)-4-tert-butyl-2-methylpiperidine-1-carboxylate
CID 102268017
tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245812
(1-benzylpiperidin-4-yl) 2-methylbenzoate
CID 18919792
methyl 4-[(2S,4S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyridine-2-carboxylate
CID 164602078
tert-butyl 4-(2-aminoanilino)-2-methylpiperidine-1-carboxylate
CID 118209044

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-(2-methylbenzoyl)oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-(2-methylbenzoyl)oxypiperidine-1-carboxylate (CID 175474929) is tert-butyl 2-methyl-4-(2-methylbenzoyl)oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-(2-methylbenzoyl)oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-(2-methylbenzoyl)oxypiperidine-1-carboxylate is Cc1ccccc1C(=O)OC1CCN(C(=O)OC(C)(C)C)C(C)C1.
What is the InChIKey of tert-butyl 2-methyl-4-(2-methylbenzoyl)oxypiperidine-1-carboxylate?
The InChIKey is PQCXPVWTUPCEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-13-8-6-7-9-16(13)17(21)23-15-10-11-20(14(2)12-15)18(22)24-19(3,4)5/h6-9,14-15H,10-12H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-4-(2-methylbenzoyl)oxypiperidine-1-carboxylate?
tert-butyl 2-methyl-4-(2-methylbenzoyl)oxypiperidine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-(2-methylbenzoyl)oxypiperidine-1-carboxylate is sourced from PubChem (CID 175474929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).