tert-butyl 1-[2-[(3S)-4-ethoxycarbonyl-5-oxopyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylate

C23H31FN2O5 — CID 130187304

IUPACtert-butyl 1-[2-[(3S)-4-ethoxycarbonyl-5-oxopyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1C(=O)NC[C@@H]1c1ccc(F)cc1N1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H31FN2O5/c1-5-30-22(29)19-17(13-25-20(19)27)16-7-6-15(24)12-18(16)26-10-8-14(9-11-26)21(28)31-23(2,3)4/h6-7,12,14,17,19H,5,8-11,13H2,1-4H3,(H,25,27)/t17-,19?/m1/s1
InChIKeyMYCJUCIVVAAMCK-DUSLRRAJSA-N
MW434.51 g/mol
LogP2.78
Rot. Bonds5

About tert-butyl 1-[2-[(3S)-4-ethoxycarbonyl-5-oxopyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylate

tert-butyl 1-[2-[(3S)-4-ethoxycarbonyl-5-oxopyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylate (PubChem CID 130187304) has the molecular formula C23H31FN2O5 and a molecular weight of 434.51 g/mol. Its IUPAC name is tert-butyl 1-[2-[(3S)-4-ethoxycarbonyl-5-oxopyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-[(3S)-4-ethoxycarbonyl-5-oxopyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylate
PubChem CID130187304
Molecular FormulaC23H31FN2O5
Molecular Weight434.51 g/mol
Exact Mass434.22
IUPAC Nametert-butyl 1-[2-[(3S)-4-ethoxycarbonyl-5-oxopyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1C(=O)NC[C@@H]1c1ccc(F)cc1N1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H31FN2O5/c1-5-30-22(29)19-17(13-25-20(19)27)16-7-6-15(24)12-18(16)26-10-8-14(9-11-26)21(28)31-23(2,3)4/h6-7,12,14,17,19H,5,8-11,13H2,1-4H3,(H,25,27)/t17-,19?/m1/s1
InChIKeyMYCJUCIVVAAMCK-DUSLRRAJSA-N
XLogP2.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
CID 139293918
ethyl 1-(2-cyano-5-fluorophenyl)piperidine-4-carboxylate
CID 171316298
sodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide
CID 157149702
methyl 1-[5-fluoro-2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methylpyrrolidin-3-yl]phenyl]piperidine-4-carboxylate
CID 162160865
tert-butyl 4-[4-cyano-2-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-1-carboxylate
CID 118551049
methyl 1-[5-chloro-2-[(3S,4S)-4-(methoxymethyl)-5-oxopyrrolidin-3-yl]phenyl]piperidine-4-carboxylate
CID 130195916
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
ethyl 1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550890
ethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 142493746
ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808
tert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 153314306
ethyl (3S,4R)-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
CID 11391819

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[(3S)-4-ethoxycarbonyl-5-oxopyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[2-[(3S)-4-ethoxycarbonyl-5-oxopyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylate (CID 130187304) is tert-butyl 1-[2-[(3S)-4-ethoxycarbonyl-5-oxopyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-[(3S)-4-ethoxycarbonyl-5-oxopyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[2-[(3S)-4-ethoxycarbonyl-5-oxopyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylate is CCOC(=O)C1C(=O)NC[C@@H]1c1ccc(F)cc1N1CCC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 1-[2-[(3S)-4-ethoxycarbonyl-5-oxopyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylate?
The InChIKey is MYCJUCIVVAAMCK-DUSLRRAJSA-N. The full InChI is InChI=1S/C23H31FN2O5/c1-5-30-22(29)19-17(13-25-20(19)27)16-7-6-15(24)12-18(16)26-10-8-14(9-11-26)21(28)31-23(2,3)4/h6-7,12,14,17,19H,5,8-11,13H2,1-4H3,(H,25,27)/t17-,19?/m1/s1.
What are the key properties of tert-butyl 1-[2-[(3S)-4-ethoxycarbonyl-5-oxopyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylate?
tert-butyl 1-[2-[(3S)-4-ethoxycarbonyl-5-oxopyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylate has a molecular weight of 434.51 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-[(3S)-4-ethoxycarbonyl-5-oxopyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylate is sourced from PubChem (CID 130187304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).