ethyl (3R)-3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate

C22H28FN3O3 — CID 42463422

IUPACethyl (3R)-3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccc(F)cc2)CCCN(C(=O)CCn2nccc2C)C1
InChIInChI=1S/C22H28FN3O3/c1-3-29-21(28)22(15-18-5-7-19(23)8-6-18)11-4-13-25(16-22)20(27)10-14-26-17(2)9-12-24-26/h5-9,12H,3-4,10-11,13-16H2,1-2H3/t22-/m1/s1
InChIKeyLASHPTIHSVOGFB-JOCHJYFZSA-N
MW401.48 g/mol
LogP3.14
Rot. Bonds7

About ethyl (3R)-3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate

ethyl (3R)-3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate (PubChem CID 42463422) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is ethyl (3R)-3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate
PubChem CID42463422
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Nameethyl (3R)-3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccc(F)cc2)CCCN(C(=O)CCn2nccc2C)C1
InChIInChI=1S/C22H28FN3O3/c1-3-29-21(28)22(15-18-5-7-19(23)8-6-18)11-4-13-25(16-22)20(27)10-14-26-17(2)9-12-24-26/h5-9,12H,3-4,10-11,13-16H2,1-2H3/t22-/m1/s1
InChIKeyLASHPTIHSVOGFB-JOCHJYFZSA-N
XLogP3.14
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25291959
3-[[3-(3-fluorophenyl)phenyl]methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxamide
CID 110232839
(3R)-3-[[3-(3-fluorophenyl)phenyl]methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxamide
CID 92562726
1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 155991731
ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate
CID 45203915
ethyl 1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
CID 45207302
(3R)-N-methyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-3-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
CID 95851003
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methoxy-4-oxobutanoyl)piperidine-3-carboxylate
CID 45233977
ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate
CID 25453894
ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate
CID 42378448
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate
CID 25384143
ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
CID 45244971

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate (CID 42463422) is ethyl (3R)-3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2ccc(F)cc2)CCCN(C(=O)CCn2nccc2C)C1.
What is the InChIKey of ethyl (3R)-3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate?
The InChIKey is LASHPTIHSVOGFB-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-3-29-21(28)22(15-18-5-7-19(23)8-6-18)11-4-13-25(16-22)20(27)10-14-26-17(2)9-12-24-26/h5-9,12H,3-4,10-11,13-16H2,1-2H3/t22-/m1/s1.
What are the key properties of ethyl (3R)-3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate?
ethyl (3R)-3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 42463422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).