ethyl 2-[[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]amino]-3-phenylpropanoate

C35H41FN4O6 — CID 23150691

IUPACethyl 2-[[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)C12CCC(N(CC(=O)N3CC(F)CC3C#N)C(=O)OCc3ccccc3)(CC1)CC2
InChIInChI=1S/C35H41FN4O6/c1-2-45-31(42)29(19-25-9-5-3-6-10-25)38-32(43)34-13-16-35(17-14-34,18-15-34)40(33(44)46-24-26-11-7-4-8-12-26)23-30(41)39-22-27(36)20-28(39)21-37/h3-12,27-29H,2,13-20,22-24H2,1H3,(H,38,43)
InChIKeyUVJYIKLWQJFRMC-UHFFFAOYSA-N
MW632.73 g/mol
LogP4.47
Rot. Bonds11

About ethyl 2-[[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]amino]-3-phenylpropanoate

ethyl 2-[[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]amino]-3-phenylpropanoate (PubChem CID 23150691) has the molecular formula C35H41FN4O6 and a molecular weight of 632.73 g/mol. Its IUPAC name is ethyl 2-[[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]amino]-3-phenylpropanoate
PubChem CID23150691
Molecular FormulaC35H41FN4O6
Molecular Weight632.73 g/mol
Exact Mass632.30
IUPAC Nameethyl 2-[[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)C12CCC(N(CC(=O)N3CC(F)CC3C#N)C(=O)OCc3ccccc3)(CC1)CC2
InChIInChI=1S/C35H41FN4O6/c1-2-45-31(42)29(19-25-9-5-3-6-10-25)38-32(43)34-13-16-35(17-14-34,18-15-34)40(33(44)46-24-26-11-7-4-8-12-26)23-30(41)39-22-27(36)20-28(39)21-37/h3-12,27-29H,2,13-20,22-24H2,1H3,(H,38,43)
InChIKeyUVJYIKLWQJFRMC-UHFFFAOYSA-N
XLogP4.47
TPSA129.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.73
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]amino]-3-phenylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[2-[(2R,4R)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-(3-hydroxypyrrolidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]carbamate
CID 68847617
(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
benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 167075310
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
(3S)-3-[(4-chlorophenyl)methoxycarbonyl-(hydroxymethyl)amino]-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18612008
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346
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
benzyl (2S)-2-[[(2S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 18714212
methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7897072
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethylcyclohexane-1-carboxamide
CID 70990887
4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 91424704
ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
CID 143293600

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of 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) is ethyl 2-[[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)C12CCC(N(CC(=O)N3CC(F)CC3C#N)C(=O)OCc3ccccc3)(CC1)CC2.
What is the InChIKey of ethyl 2-[[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is UVJYIKLWQJFRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN4O6/c1-2-45-31(42)29(19-25-9-5-3-6-10-25)38-32(43)34-13-16-35(17-14-34,18-15-34)40(33(44)46-24-26-11-7-4-8-12-26)23-30(41)39-22-27(36)20-28(39)21-37/h3-12,27-29H,2,13-20,22-24H2,1H3,(H,38,43).
What are the key properties of ethyl 2-[[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]amino]-3-phenylpropanoate?
ethyl 2-[[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 632.73 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 23150691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).