tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate

C18H25NO3 — CID 122200685

IUPACtert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
SMILESCc1ccc(C(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H25NO3/c1-13-7-9-14(10-8-13)16(20)15-6-5-11-19(12-15)17(21)22-18(2,3)4/h7-10,15H,5-6,11-12H2,1-4H3
InChIKeyPYPADZRHNXOIPH-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate

tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate (PubChem CID 122200685) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
PubChem CID122200685
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
SMILESCc1ccc(C(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H25NO3/c1-13-7-9-14(10-8-13)16(20)15-6-5-11-19(12-15)17(21)22-18(2,3)4/h7-10,15H,5-6,11-12H2,1-4H3
InChIKeyPYPADZRHNXOIPH-UHFFFAOYSA-N
XLogP3.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(naphthalene-2-carbonyl)piperidine-1-carboxylate
CID 174881226
tert-butyl 3-(4-methoxy-3-methylbenzoyl)piperidine-1-carboxylate
CID 122359770
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl 3-(6-methoxypyridine-3-carbonyl)piperidine-1-carboxylate
CID 164888365
tert-butyl (3R)-3-(2-methylbenzoyl)piperidine-1-carboxylate
CID 59382852
tert-butyl 3-(4-phenylmethoxybenzoyl)piperidine-1-carboxylate
CID 164888367
tert-butyl (3R)-3-(pyridine-3-carbonyl)piperidine-1-carboxylate
CID 16671359
tert-butyl 3-(6-cyano-5-methylnaphthalene-2-carbonyl)piperidine-1-carboxylate
CID 121473867
tert-butyl 3-(2-methoxybenzoyl)piperidine-1-carboxylate
CID 122200687
tert-butyl 3-[[1-ethoxy-3-(4-methylphenyl)-1,3-dioxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 122489316
tert-butyl 3-[4-(hydroxymethyl)naphthalene-2-carbonyl]piperidine-1-carboxylate
CID 121473838
tert-butyl 3-[(2-hydroxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84555372

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate (CID 122200685) is tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate is Cc1ccc(C(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate?
The InChIKey is PYPADZRHNXOIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13-7-9-14(10-8-13)16(20)15-6-5-11-19(12-15)17(21)22-18(2,3)4/h7-10,15H,5-6,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate?
tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate is sourced from PubChem (CID 122200685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).