3-[2-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one

C17H19N3O2 — CID 94032773

IUPAC3-[2-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCN1CCC[C@H]1c1ccc[nH]1
InChIInChI=1S/C17H19N3O2/c21-17-20(15-6-1-2-8-16(15)22-17)12-11-19-10-4-7-14(19)13-5-3-9-18-13/h1-3,5-6,8-9,14,18H,4,7,10-12H2/t14-/m0/s1
InChIKeyWRMMAWBAGZHMEH-AWEZNQCLSA-N
MW297.36 g/mol
LogP2.76
Rot. Bonds4

About 3-[2-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one

3-[2-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 94032773) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-[2-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
PubChem CID94032773
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name3-[2-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCN1CCC[C@H]1c1ccc[nH]1
InChIInChI=1S/C17H19N3O2/c21-17-20(15-6-1-2-8-16(15)22-17)12-11-19-10-4-7-14(19)13-5-3-9-18-13/h1-3,5-6,8-9,14,18H,4,7,10-12H2/t14-/m0/s1
InChIKeyWRMMAWBAGZHMEH-AWEZNQCLSA-N
XLogP2.76
TPSA54.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-[3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 95569735
3-[3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 71934041
3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 34182716
3-(2-piperidin-4-ylethyl)-1,3-benzoxazol-2-one
CID 61345343
3-[2-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 94032087
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
3-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 95609452
3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 65448101
3-[3-(cyclopentylamino)propyl]-1,3-benzoxazol-2-one
CID 55087544
3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one
CID 102682271
3-[2-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 129428379
3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one (CID 94032773) is 3-[2-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCN1CCC[C@H]1c1ccc[nH]1.
What is the InChIKey of 3-[2-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is WRMMAWBAGZHMEH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19N3O2/c21-17-20(15-6-1-2-8-16(15)22-17)12-11-19-10-4-7-14(19)13-5-3-9-18-13/h1-3,5-6,8-9,14,18H,4,7,10-12H2/t14-/m0/s1.
What are the key properties of 3-[2-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one?
3-[2-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 297.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 94032773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).