dimethyl (2S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-2,4-dicarboxylate

C17H20FNO5 — CID 129471513

IUPACdimethyl (2S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1CCN(C(=O)c2ccc(F)c(C)c2)[C@H](C(=O)OC)C1
InChIInChI=1S/C17H20FNO5/c1-10-8-11(4-5-13(10)18)15(20)19-7-6-12(16(21)23-2)9-14(19)17(22)24-3/h4-5,8,12,14H,6-7,9H2,1-3H3/t12-,14-/m0/s1
InChIKeyMFRQFCKCROMBFR-JSGCOSHPSA-N
MW337.35 g/mol
LogP1.70
Rot. Bonds3

About dimethyl (2S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-2,4-dicarboxylate

dimethyl (2S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-2,4-dicarboxylate (PubChem CID 129471513) has the molecular formula C17H20FNO5 and a molecular weight of 337.35 g/mol. Its IUPAC name is dimethyl (2S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-2,4-dicarboxylate
PubChem CID129471513
Molecular FormulaC17H20FNO5
Molecular Weight337.35 g/mol
Exact Mass337.13
IUPAC Namedimethyl (2S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1CCN(C(=O)c2ccc(F)c(C)c2)[C@H](C(=O)OC)C1
InChIInChI=1S/C17H20FNO5/c1-10-8-11(4-5-13(10)18)15(20)19-7-6-12(16(21)23-2)9-14(19)17(22)24-3/h4-5,8,12,14H,6-7,9H2,1-3H3/t12-,14-/m0/s1
InChIKeyMFRQFCKCROMBFR-JSGCOSHPSA-N
XLogP1.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-1-(4-fluoro-3-methylbenzoyl)piperidine-2-carboxylic acid
CID 114427211
methyl (2R)-1-(4-hydroxy-3-methylbenzoyl)piperidine-2-carboxylate
CID 103957429
methyl (2R)-1-(3-methoxy-4-methylbenzoyl)azetidine-2-carboxylate
CID 68682554
methyl 1-(4-fluoro-3-methylphenyl)piperidine-4-carboxylate
CID 59023366
dimethyl (2R,4R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidine-2,4-dicarboxylate
CID 125137319
methyl 1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410118
methyl 1-(3-methylbenzoyl)piperidine-2-carboxylate
CID 51076028
(3R)-4-(4-fluoro-3-methylbenzoyl)morpholine-3-carboxylic acid
CID 124513507
methyl 1-(4-amino-3-methylbenzoyl)piperidine-4-carboxylate
CID 61041768
methyl (2R)-1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate
CID 79835988
methyl 1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate
CID 63188918
methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919478

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-2,4-dicarboxylate (CID 129471513) is dimethyl (2S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-2,4-dicarboxylate is COC(=O)[C@H]1CCN(C(=O)c2ccc(F)c(C)c2)[C@H](C(=O)OC)C1.
What is the InChIKey of dimethyl (2S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-2,4-dicarboxylate?
The InChIKey is MFRQFCKCROMBFR-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H20FNO5/c1-10-8-11(4-5-13(10)18)15(20)19-7-6-12(16(21)23-2)9-14(19)17(22)24-3/h4-5,8,12,14H,6-7,9H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of dimethyl (2S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-2,4-dicarboxylate?
dimethyl (2S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-2,4-dicarboxylate has a molecular weight of 337.35 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-2,4-dicarboxylate is sourced from PubChem (CID 129471513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).