(4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate

C23H27ClFN3O3 — CID 59383140

IUPAC(4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC12CCC(C(=O)OCc3ccc(Cl)cc3)(CC1)CC2
InChIInChI=1S/C23H27ClFN3O3/c24-17-3-1-16(2-4-17)15-31-21(30)22-5-8-23(9-6-22,10-7-22)27-13-20(29)28-14-18(25)11-19(28)12-26/h1-4,18-19,27H,5-11,13-15H2/t18-,19-,22?,23?/m0/s1
InChIKeyYDGVNWLGKBWGFJ-NAMINWQUSA-N
MW447.94 g/mol
LogP3.53
Rot. Bonds6

About (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate

(4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59383140) has the molecular formula C23H27ClFN3O3 and a molecular weight of 447.94 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID59383140
Molecular FormulaC23H27ClFN3O3
Molecular Weight447.94 g/mol
Exact Mass447.17
IUPAC Name(4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC12CCC(C(=O)OCc3ccc(Cl)cc3)(CC1)CC2
InChIInChI=1S/C23H27ClFN3O3/c24-17-3-1-16(2-4-17)15-31-21(30)22-5-8-23(9-6-22,10-7-22)27-13-20(29)28-14-18(25)11-19(28)12-26/h1-4,18-19,27H,5-11,13-15H2/t18-,19-,22?,23?/m0/s1
InChIKeyYDGVNWLGKBWGFJ-NAMINWQUSA-N
XLogP3.53
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Related Compounds

(4-tert-butylphenyl)methyl 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
CID 143086784
4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 143088849
cyclohexylmethyl 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate;methyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]bicyclo[2.2.2]octane-1-carboxylate
CID 143732992
4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(1-hydroxybutan-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 59009945
ethyl 4-[[2-[(2S,4S)-2-[(2S)-2-cyano-2-hydroxyacetyl]oxy-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
CID 140565222
(2S,4S)-1-[2-[[4-[4-[(3R)-3-(ethylperoxymethyl)piperidin-1-yl]piperidine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 89165702
(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 24744679
[2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 11711267
4-fluoro-1-[2-[[1-(2-hydroxyacetyl)-4-methylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10336493
N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide
CID 11952719
ethyl 2-[[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]amino]-3-phenylpropanoate
CID 23150691
(2S,4S)-1-[2-[[(3aR,6aS)-5-(aminomethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 126576787

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate (CID 59383140) is (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate is N#C[C@@H]1C[C@H](F)CN1C(=O)CNC12CCC(C(=O)OCc3ccc(Cl)cc3)(CC1)CC2.
What is the InChIKey of (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is YDGVNWLGKBWGFJ-NAMINWQUSA-N. The full InChI is InChI=1S/C23H27ClFN3O3/c24-17-3-1-16(2-4-17)15-31-21(30)22-5-8-23(9-6-22,10-7-22)27-13-20(29)28-14-18(25)11-19(28)12-26/h1-4,18-19,27H,5-11,13-15H2/t18-,19-,22?,23?/m0/s1.
What are the key properties of (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate?
(4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 447.94 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 59383140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).