ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate

C19H27NO3 — CID 3436669

IUPACethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C19H27NO3/c1-5-23-18(22)15-7-6-12-20(13-15)17(21)14-8-10-16(11-9-14)19(2,3)4/h8-11,15H,5-7,12-13H2,1-4H3
InChIKeyVRUGKINYMYJVIN-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.40
Rot. Bonds3

About ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate

ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate (PubChem CID 3436669) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
PubChem CID3436669
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nameethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C19H27NO3/c1-5-23-18(22)15-7-6-12-20(13-15)17(21)14-8-10-16(11-9-14)19(2,3)4/h8-11,15H,5-7,12-13H2,1-4H3
InChIKeyVRUGKINYMYJVIN-UHFFFAOYSA-N
XLogP3.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738
ethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-3-carboxylate
CID 46612194
ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate
CID 51925940
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate
CID 55377333
ethyl 1-(4-amino-3-hydroxybenzoyl)piperidine-3-carboxylate
CID 107074308
ethyl 1-[4-(phenylcarbamoylamino)benzoyl]piperidine-3-carboxylate
CID 51250741
ethyl (3S)-1-(thiophene-3-carbonyl)piperidine-3-carboxylate
CID 81344391

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate (CID 3436669) is ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate?
The InChIKey is VRUGKINYMYJVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-5-23-18(22)15-7-6-12-20(13-15)17(21)14-8-10-16(11-9-14)19(2,3)4/h8-11,15H,5-7,12-13H2,1-4H3.
What are the key properties of ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate?
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 3436669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).