methyl 1-[3-(4-fluorophenyl)propanoyl]-3-oxopiperidine-4-carboxylate

C16H18FNO4 — CID 112535880

IUPACmethyl 1-[3-(4-fluorophenyl)propanoyl]-3-oxopiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CCc2ccc(F)cc2)CC1=O
InChIInChI=1S/C16H18FNO4/c1-22-16(21)13-8-9-18(10-14(13)19)15(20)7-4-11-2-5-12(17)6-3-11/h2-3,5-6,13H,4,7-10H2,1H3
InChIKeyJYJOWVICYGHVER-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.35
Rot. Bonds4

About methyl 1-[3-(4-fluorophenyl)propanoyl]-3-oxopiperidine-4-carboxylate

methyl 1-[3-(4-fluorophenyl)propanoyl]-3-oxopiperidine-4-carboxylate (PubChem CID 112535880) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is methyl 1-[3-(4-fluorophenyl)propanoyl]-3-oxopiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(4-fluorophenyl)propanoyl]-3-oxopiperidine-4-carboxylate
PubChem CID112535880
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Namemethyl 1-[3-(4-fluorophenyl)propanoyl]-3-oxopiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CCc2ccc(F)cc2)CC1=O
InChIInChI=1S/C16H18FNO4/c1-22-16(21)13-8-9-18(10-14(13)19)15(20)7-4-11-2-5-12(17)6-3-11/h2-3,5-6,13H,4,7-10H2,1H3
InChIKeyJYJOWVICYGHVER-UHFFFAOYSA-N
XLogP1.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate
CID 112533708
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
CID 119644081
1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate
CID 133055769
N-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-2-methylpropanamide
CID 110822653
2,2,2-trifluoro-N-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetamide
CID 108933023
N'-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxamide
CID 173093781
5-[4-[3-(4-fluorophenyl)propanoyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 110666021
2-cyano-N-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetamide
CID 108922373
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90589590
N-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-3,4-dimethoxybenzamide
CID 108935670
methyl (3R)-1-[3-(4-fluorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylate
CID 97022319
2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxyethyl carbamate
CID 173090240

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(4-fluorophenyl)propanoyl]-3-oxopiperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-(4-fluorophenyl)propanoyl]-3-oxopiperidine-4-carboxylate (CID 112535880) is methyl 1-[3-(4-fluorophenyl)propanoyl]-3-oxopiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-(4-fluorophenyl)propanoyl]-3-oxopiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-(4-fluorophenyl)propanoyl]-3-oxopiperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CCc2ccc(F)cc2)CC1=O.
What is the InChIKey of methyl 1-[3-(4-fluorophenyl)propanoyl]-3-oxopiperidine-4-carboxylate?
The InChIKey is JYJOWVICYGHVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4/c1-22-16(21)13-8-9-18(10-14(13)19)15(20)7-4-11-2-5-12(17)6-3-11/h2-3,5-6,13H,4,7-10H2,1H3.
What are the key properties of methyl 1-[3-(4-fluorophenyl)propanoyl]-3-oxopiperidine-4-carboxylate?
methyl 1-[3-(4-fluorophenyl)propanoyl]-3-oxopiperidine-4-carboxylate has a molecular weight of 307.32 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(4-fluorophenyl)propanoyl]-3-oxopiperidine-4-carboxylate is sourced from PubChem (CID 112535880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).