1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one

C19H22FN3O3 — CID 126899704

IUPAC1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one
SMILESO=C(Cc1noc2ccccc12)N1CCC(N2CC(CF)CC2=O)CC1
InChIInChI=1S/C19H22FN3O3/c20-11-13-9-19(25)23(12-13)14-5-7-22(8-6-14)18(24)10-16-15-3-1-2-4-17(15)26-21-16/h1-4,13-14H,5-12H2
InChIKeyDMNAUDNAAAKNFW-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.18
Rot. Bonds4

About 1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one

1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one (PubChem CID 126899704) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one
PubChem CID126899704
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one
SMILESO=C(Cc1noc2ccccc12)N1CCC(N2CC(CF)CC2=O)CC1
InChIInChI=1S/C19H22FN3O3/c20-11-13-9-19(25)23(12-13)14-5-7-22(8-6-14)18(24)10-16-15-3-1-2-4-17(15)26-21-16/h1-4,13-14H,5-12H2
InChIKeyDMNAUDNAAAKNFW-UHFFFAOYSA-N
XLogP2.18
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone
CID 63397987
4-(fluoromethyl)-1-[1-[2-(1-methylindol-3-yl)acetyl]piperidin-4-yl]pyrrolidin-2-one
CID 126899702
2-(1,2-benzoxazol-3-yl)-1-(3-pyrazol-1-ylpyrrolidin-1-yl)ethanone
CID 126946357
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
2-(1,2-benzoxazol-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63264257
2-(1,2-benzoxazol-3-yl)-1-(4-chloro-3-methylpiperidin-1-yl)ethanone
CID 114682976
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone
CID 80659996
1-[4-(benzenesulfonyl)piperidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
CID 71808758
2-(1,2-benzoxazol-3-yl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121187000
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224813
4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde
CID 110850189

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one?
The IUPAC name of 1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one (CID 126899704) is 1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one is O=C(Cc1noc2ccccc12)N1CCC(N2CC(CF)CC2=O)CC1.
What is the InChIKey of 1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one?
The InChIKey is DMNAUDNAAAKNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3/c20-11-13-9-19(25)23(12-13)14-5-7-22(8-6-14)18(24)10-16-15-3-1-2-4-17(15)26-21-16/h1-4,13-14H,5-12H2.
What are the key properties of 1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one?
1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one has a molecular weight of 359.40 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 126899704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).