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

C27H36FN3O3 — CID 143086784

IUPAC(4-tert-butylphenyl)methyl 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCC(C)(C)c1ccc(COC(=O)C23CCC(NCC(=O)N4C[C@@H](F)CC4C#N)(CC2)CC3)cc1
InChIInChI=1S/C27H36FN3O3/c1-25(2,3)20-6-4-19(5-7-20)18-34-24(33)26-8-11-27(12-9-26,13-10-26)30-16-23(32)31-17-21(28)14-22(31)15-29/h4-7,21-22,30H,8-14,16-18H2,1-3H3/t21-,22?,26?,27?/m0/s1
InChIKeyMFXRSPTWCWRLTB-XZNGWCMUSA-N
MW469.60 g/mol
LogP4.17
Rot. Bonds6

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

(4-tert-butylphenyl)methyl 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 143086784) has the molecular formula C27H36FN3O3 and a molecular weight of 469.60 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID143086784
Molecular FormulaC27H36FN3O3
Molecular Weight469.60 g/mol
Exact Mass469.27
IUPAC Name(4-tert-butylphenyl)methyl 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCC(C)(C)c1ccc(COC(=O)C23CCC(NCC(=O)N4C[C@@H](F)CC4C#N)(CC2)CC3)cc1
InChIInChI=1S/C27H36FN3O3/c1-25(2,3)20-6-4-19(5-7-20)18-34-24(33)26-8-11-27(12-9-26,13-10-26)30-16-23(32)31-17-21(28)14-22(31)15-29/h4-7,21-22,30H,8-14,16-18H2,1-3H3/t21-,22?,26?,27?/m0/s1
InChIKeyMFXRSPTWCWRLTB-XZNGWCMUSA-N
XLogP4.17
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-tert-butylphenyl)methyl 4-[[2-[(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-chlorophenyl)methyl 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
CID 59383140
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-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(1-cyclohexylethyl)bicyclo[2.2.2]octane-1-carboxamide
CID 23150602
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
4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 89165722
[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
(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560158
4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 143088846
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
1-[2-[(1-amino-2-methylpropan-2-yl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 23111136
(2S,4S)-4-fluoro-1-[2-[2-(furan-2-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile
CID 44560141

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of (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) is (4-tert-butylphenyl)methyl 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for (4-tert-butylphenyl)methyl 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate is CC(C)(C)c1ccc(COC(=O)C23CCC(NCC(=O)N4C[C@@H](F)CC4C#N)(CC2)CC3)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is MFXRSPTWCWRLTB-XZNGWCMUSA-N. The full InChI is InChI=1S/C27H36FN3O3/c1-25(2,3)20-6-4-19(5-7-20)18-34-24(33)26-8-11-27(12-9-26,13-10-26)30-16-23(32)31-17-21(28)14-22(31)15-29/h4-7,21-22,30H,8-14,16-18H2,1-3H3/t21-,22?,26?,27?/m0/s1.
What are the key properties of (4-tert-butylphenyl)methyl 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate?
(4-tert-butylphenyl)methyl 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 469.60 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 143086784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).