ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate

C17H21NO5 — CID 670738

IUPACethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(OC(C)=O)cc2)C1
InChIInChI=1S/C17H21NO5/c1-3-22-17(21)14-5-4-10-18(11-14)16(20)13-6-8-15(9-7-13)23-12(2)19/h6-9,14H,3-5,10-11H2,1-2H3/t14-/m1/s1
InChIKeyLIOQJXOPKMCLRP-CQSZACIVSA-N
MW319.36 g/mol
LogP2.03
Rot. Bonds4

About ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate

ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate (PubChem CID 670738) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
PubChem CID670738
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nameethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(OC(C)=O)cc2)C1
InChIInChI=1S/C17H21NO5/c1-3-22-17(21)14-5-4-10-18(11-14)16(20)13-6-8-15(9-7-13)23-12(2)19/h6-9,14H,3-5,10-11H2,1-2H3/t14-/m1/s1
InChIKeyLIOQJXOPKMCLRP-CQSZACIVSA-N
XLogP2.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl (3S)-1-[4-(phenoxycarbonylamino)benzoyl]piperidine-3-carboxylate
CID 156780894
ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate
CID 51925940
ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxylate
CID 25163445
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 (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate (CID 670738) is ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(OC(C)=O)cc2)C1.
What is the InChIKey of ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate?
The InChIKey is LIOQJXOPKMCLRP-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21NO5/c1-3-22-17(21)14-5-4-10-18(11-14)16(20)13-6-8-15(9-7-13)23-12(2)19/h6-9,14H,3-5,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate?
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 670738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).