2-(1,2-benzoxazol-3-yl)-1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]ethanone

C15H17ClN2O2 — CID 102786626

IUPAC2-(1,2-benzoxazol-3-yl)-1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]ethanone
SMILESCC1CCN(C(=O)Cc2noc3ccccc23)C1CCl
InChIInChI=1S/C15H17ClN2O2/c1-10-6-7-18(13(10)9-16)15(19)8-12-11-4-2-3-5-14(11)20-17-12/h2-5,10,13H,6-9H2,1H3
InChIKeyIVXKQWRNSQUAPU-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.85
Rot. Bonds3

About 2-(1,2-benzoxazol-3-yl)-1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]ethanone (PubChem CID 102786626) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]ethanone
PubChem CID102786626
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]ethanone
SMILESCC1CCN(C(=O)Cc2noc3ccccc23)C1CCl
InChIInChI=1S/C15H17ClN2O2/c1-10-6-7-18(13(10)9-16)15(19)8-12-11-4-2-3-5-14(11)20-17-12/h2-5,10,13H,6-9H2,1H3
InChIKeyIVXKQWRNSQUAPU-UHFFFAOYSA-N
XLogP2.85
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone
CID 63397987
2-(1,2-benzoxazol-3-yl)-1-(4-chloro-3-methylpiperidin-1-yl)ethanone
CID 114682976
2-(1,2-benzoxazol-3-yl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61410913
1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidine-2-carboxylic acid
CID 16789710
2-(1,2-benzoxazol-3-yl)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421293
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224813
1-[2-(aminomethyl)piperidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone;hydrochloride
CID 119469596
1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
CID 115491768
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427087
2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone
CID 80659996
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]ethanone (CID 102786626) is 2-(1,2-benzoxazol-3-yl)-1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]ethanone is CC1CCN(C(=O)Cc2noc3ccccc23)C1CCl.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]ethanone?
The InChIKey is IVXKQWRNSQUAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-10-6-7-18(13(10)9-16)15(19)8-12-11-4-2-3-5-14(11)20-17-12/h2-5,10,13H,6-9H2,1H3.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]ethanone?
2-(1,2-benzoxazol-3-yl)-1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]ethanone has a molecular weight of 292.77 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 102786626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).