ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate

C19H22N2O3 — CID 51925940

IUPACethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc(-n3cccc3)cc2)C1
InChIInChI=1S/C19H22N2O3/c1-2-24-19(23)16-6-5-13-21(14-16)18(22)15-7-9-17(10-8-15)20-11-3-4-12-20/h3-4,7-12,16H,2,5-6,13-14H2,1H3/t16-/m0/s1
InChIKeyUOJOGVUJYHGTRS-INIZCTEOSA-N
MW326.40 g/mol
LogP2.89
Rot. Bonds4

About ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate

ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate (PubChem CID 51925940) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate
PubChem CID51925940
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Nameethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc(-n3cccc3)cc2)C1
InChIInChI=1S/C19H22N2O3/c1-2-24-19(23)16-6-5-13-21(14-16)18(22)15-7-9-17(10-8-15)20-11-3-4-12-20/h3-4,7-12,16H,2,5-6,13-14H2,1H3/t16-/m0/s1
InChIKeyUOJOGVUJYHGTRS-INIZCTEOSA-N
XLogP2.89
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate
CID 46524573
ethyl (3R)-1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-3-carboxylate
CID 7685705
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl 1-[4-(phenylcarbamoylamino)benzoyl]piperidine-3-carboxylate
CID 51250741
ethyl (3S)-1-(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate
CID 41089520
ethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 92706233

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate (CID 51925940) is ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(-n3cccc3)cc2)C1.
What is the InChIKey of ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate?
The InChIKey is UOJOGVUJYHGTRS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-2-24-19(23)16-6-5-13-21(14-16)18(22)15-7-9-17(10-8-15)20-11-3-4-12-20/h3-4,7-12,16H,2,5-6,13-14H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate?
ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 51925940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).