ethyl 1-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]piperidine-3-carboxylate

C32H41FN4O6 — CID 68844440

IUPACethyl 1-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C23CCC(N(CC(=O)N4C[C@@H](F)C[C@H]4C#N)C(=O)OCc4ccccc4)(CC2)CC3)C1
InChIInChI=1S/C32H41FN4O6/c1-2-42-28(39)24-9-6-16-35(19-24)29(40)31-10-13-32(14-11-31,15-12-31)37(30(41)43-22-23-7-4-3-5-8-23)21-27(38)36-20-25(33)17-26(36)18-34/h3-5,7-8,24-26H,2,6,9-17,19-22H2,1H3/t24?,25-,26-,31?,32?/m0/s1
InChIKeyAKWXUYZFUXRWPZ-XSXHNCCESA-N
MW596.70 g/mol
LogP3.98
Rot. Bonds8

About ethyl 1-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]piperidine-3-carboxylate

ethyl 1-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]piperidine-3-carboxylate (PubChem CID 68844440) has the molecular formula C32H41FN4O6 and a molecular weight of 596.70 g/mol. Its IUPAC name is ethyl 1-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]piperidine-3-carboxylate
PubChem CID68844440
Molecular FormulaC32H41FN4O6
Molecular Weight596.70 g/mol
Exact Mass596.30
IUPAC Nameethyl 1-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C23CCC(N(CC(=O)N4C[C@@H](F)C[C@H]4C#N)C(=O)OCc4ccccc4)(CC2)CC3)C1
InChIInChI=1S/C32H41FN4O6/c1-2-42-28(39)24-9-6-16-35(19-24)29(40)31-10-13-32(14-11-31,15-12-31)37(30(41)43-22-23-7-4-3-5-8-23)21-27(38)36-20-25(33)17-26(36)18-34/h3-5,7-8,24-26H,2,6,9-17,19-22H2,1H3/t24?,25-,26-,31?,32?/m0/s1
InChIKeyAKWXUYZFUXRWPZ-XSXHNCCESA-N
XLogP3.98
TPSA120.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.70
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]piperidine-3-carboxylate with MolForge

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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
1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate
CID 99770766
ethyl 1-[2-[benzyl(2-hydroxyethyl)amino]acetyl]piperidine-3-carboxylate
CID 56809362
ethyl (3R)-1-[2-[benzyl(2-hydroxyethyl)amino]acetyl]piperidine-3-carboxylate
CID 95378613
ethyl 1-[2-(N-methylanilino)acetyl]piperidine-3-carboxylate
CID 78782540
ethyl (3R)-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylate
CID 81345163
ethyl (3S)-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylate
CID 81344303
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979
ethyl (3S)-1-[2-[4-[benzyl(propanoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 93329378
benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 167075310
ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
CID 939416
ethyl 1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
CID 3789651

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]piperidine-3-carboxylate (CID 68844440) is ethyl 1-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C23CCC(N(CC(=O)N4C[C@@H](F)C[C@H]4C#N)C(=O)OCc4ccccc4)(CC2)CC3)C1.
What is the InChIKey of ethyl 1-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]piperidine-3-carboxylate?
The InChIKey is AKWXUYZFUXRWPZ-XSXHNCCESA-N. The full InChI is InChI=1S/C32H41FN4O6/c1-2-42-28(39)24-9-6-16-35(19-24)29(40)31-10-13-32(14-11-31,15-12-31)37(30(41)43-22-23-7-4-3-5-8-23)21-27(38)36-20-25(33)17-26(36)18-34/h3-5,7-8,24-26H,2,6,9-17,19-22H2,1H3/t24?,25-,26-,31?,32?/m0/s1.
What are the key properties of ethyl 1-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]piperidine-3-carboxylate?
ethyl 1-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]piperidine-3-carboxylate has a molecular weight of 596.70 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]bicyclo[2.2.2]octane-1-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 68844440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).