ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate

C22H29FN2O4 — CID 25384143

IUPACethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)CCN2CCCC2=O)C1
InChIInChI=1S/C22H29FN2O4/c1-2-29-21(28)22(15-17-7-3-4-8-18(17)23)11-6-13-25(16-22)20(27)10-14-24-12-5-9-19(24)26/h3-4,7-8H,2,5-6,9-16H2,1H3/t22-/m1/s1
InChIKeyWQQRGMGSVBQIQV-JOCHJYFZSA-N
MW404.48 g/mol
LogP2.55
Rot. Bonds7

About ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate

ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate (PubChem CID 25384143) has the molecular formula C22H29FN2O4 and a molecular weight of 404.48 g/mol. Its IUPAC name is ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate
PubChem CID25384143
Molecular FormulaC22H29FN2O4
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Nameethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)CCN2CCCC2=O)C1
InChIInChI=1S/C22H29FN2O4/c1-2-29-21(28)22(15-17-7-3-4-8-18(17)23)11-6-13-25(16-22)20(27)10-14-24-12-5-9-19(24)26/h3-4,7-8H,2,5-6,9-16H2,1H3/t22-/m1/s1
InChIKeyWQQRGMGSVBQIQV-JOCHJYFZSA-N
XLogP2.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 42466063
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CID 42095294
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CID 25381757
ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate
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ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate
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ethyl (3S)-3-[(3-chlorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate
CID 26334674
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methoxy-4-oxobutanoyl)piperidine-3-carboxylate
CID 45233977
ethyl (3R)-1-[(2-fluorophenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42564543
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate (CID 25384143) is ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)CCN2CCCC2=O)C1.
What is the InChIKey of ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate?
The InChIKey is WQQRGMGSVBQIQV-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H29FN2O4/c1-2-29-21(28)22(15-17-7-3-4-8-18(17)23)11-6-13-25(16-22)20(27)10-14-24-12-5-9-19(24)26/h3-4,7-8H,2,5-6,9-16H2,1H3/t22-/m1/s1.
What are the key properties of ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate?
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate has a molecular weight of 404.48 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 25384143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).