1-[5-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

C19H19N3O3 — CID 38316652

IUPAC1-[5-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c(C(=O)N2CCC[C@@H](c3nc4ccccc4o3)C2)c1
InChIInChI=1S/C19H19N3O3/c1-12(23)14-9-16(20-10-14)19(24)22-8-4-5-13(11-22)18-21-15-6-2-3-7-17(15)25-18/h2-3,6-7,9-10,13,20H,4-5,8,11H2,1H3/t13-/m1/s1
InChIKeyYIODINRCLOMERE-CYBMUJFWSA-N
MW337.38 g/mol
LogP3.38
Rot. Bonds3

About 1-[5-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

1-[5-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (PubChem CID 38316652) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-[5-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
PubChem CID38316652
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name1-[5-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c(C(=O)N2CCC[C@@H](c3nc4ccccc4o3)C2)c1
InChIInChI=1S/C19H19N3O3/c1-12(23)14-9-16(20-10-14)19(24)22-8-4-5-13(11-22)18-21-15-6-2-3-7-17(15)25-18/h2-3,6-7,9-10,13,20H,4-5,8,11H2,1H3/t13-/m1/s1
InChIKeyYIODINRCLOMERE-CYBMUJFWSA-N
XLogP3.38
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 42957516
[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 38317016
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 47026887
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)methanone
CID 146080671
3-(1,3-benzoxazol-2-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-1-carboxamide
CID 86999034
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
CID 139599749
5-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-methylpyrimidine-2,4-dione
CID 77092250
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-hydroxy-3,4-dimethylphenyl)methanone
CID 87016631
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-fluoro-5-methyl-2-pyridinyl)methanone
CID 146075115
3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 99937856
7-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 55719034
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 51119873

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (CID 38316652) is 1-[5-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is CC(=O)c1c[nH]c(C(=O)N2CCC[C@@H](c3nc4ccccc4o3)C2)c1.
What is the InChIKey of 1-[5-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is YIODINRCLOMERE-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-12(23)14-9-16(20-10-14)19(24)22-8-4-5-13(11-22)18-21-15-6-2-3-7-17(15)25-18/h2-3,6-7,9-10,13,20H,4-5,8,11H2,1H3/t13-/m1/s1.
What are the key properties of 1-[5-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
1-[5-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 337.38 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 38316652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).