(4R)-4-[1-[2-(3-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one

C18H22ClFN2O3 — CID 129487961

IUPAC(4R)-4-[1-[2-(3-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one
SMILESCC1(C)C(=O)N[C@@H]1C1CCN(C(=O)COc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H22ClFN2O3/c1-18(2)16(21-17(18)24)11-5-7-22(8-6-11)15(23)10-25-12-3-4-14(20)13(19)9-12/h3-4,9,11,16H,5-8,10H2,1-2H3,(H,21,24)/t16-/m1/s1
InChIKeyMVAINDCNZLGCMK-MRXNPFEDSA-N
MW368.84 g/mol
LogP2.62
Rot. Bonds4

About (4R)-4-[1-[2-(3-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one

(4R)-4-[1-[2-(3-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one (PubChem CID 129487961) has the molecular formula C18H22ClFN2O3 and a molecular weight of 368.84 g/mol. Its IUPAC name is (4R)-4-[1-[2-(3-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one.

Molecular Properties

Compound Name(4R)-4-[1-[2-(3-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one
PubChem CID129487961
Molecular FormulaC18H22ClFN2O3
Molecular Weight368.84 g/mol
Exact Mass368.13
IUPAC Name(4R)-4-[1-[2-(3-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one
SMILESCC1(C)C(=O)N[C@@H]1C1CCN(C(=O)COc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H22ClFN2O3/c1-18(2)16(21-17(18)24)11-5-7-22(8-6-11)15(23)10-25-12-3-4-14(20)13(19)9-12/h3-4,9,11,16H,5-8,10H2,1-2H3,(H,21,24)/t16-/m1/s1
InChIKeyMVAINDCNZLGCMK-MRXNPFEDSA-N
XLogP2.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-4-[1-[2-(3-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one with MolForge

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Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 119518644
2-(3-chloro-4-fluorophenoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone
CID 72863341
1-[2-(3-chloro-4-fluorophenoxy)acetyl]-N-propylpiperidine-4-carboxamide
CID 134003439
2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416174
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 120659838
4-[2-(3-chloro-4-fluorophenoxy)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8579883
2-(3-chloro-4-fluorophenoxy)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
CID 91795788
2-(3,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119645223
4-[2-(3-chloro-4-fluorophenoxy)acetyl]morpholine-2-carboxylic acid
CID 119239496
2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 9229503
2-(4-chloro-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 883850
2-(3-chloro-4-fluorophenoxy)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 134003303

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[1-[2-(3-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one?
The IUPAC name of (4R)-4-[1-[2-(3-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one (CID 129487961) is (4R)-4-[1-[2-(3-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one.
What is the SMILES notation for (4R)-4-[1-[2-(3-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one?
The canonical SMILES for (4R)-4-[1-[2-(3-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one is CC1(C)C(=O)N[C@@H]1C1CCN(C(=O)COc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of (4R)-4-[1-[2-(3-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one?
The InChIKey is MVAINDCNZLGCMK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22ClFN2O3/c1-18(2)16(21-17(18)24)11-5-7-22(8-6-11)15(23)10-25-12-3-4-14(20)13(19)9-12/h3-4,9,11,16H,5-8,10H2,1-2H3,(H,21,24)/t16-/m1/s1.
What are the key properties of (4R)-4-[1-[2-(3-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one?
(4R)-4-[1-[2-(3-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one has a molecular weight of 368.84 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[1-[2-(3-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one is sourced from PubChem (CID 129487961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).