ethyl 3-[[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]methylcarbamoylamino]benzoate

C23H28FN3O3 — CID 22966132

IUPACethyl 3-[[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NC[C@@H]2CC[C@@H](Cc3ccc(F)cc3)CN2)c1
InChIInChI=1S/C23H28FN3O3/c1-2-30-22(28)18-4-3-5-20(13-18)27-23(29)26-15-21-11-8-17(14-25-21)12-16-6-9-19(24)10-7-16/h3-7,9-10,13,17,21,25H,2,8,11-12,14-15H2,1H3,(H2,26,27,29)/t17-,21-/m0/s1
InChIKeyWKAYUMFVTSWSRQ-UWJYYQICSA-N
MW413.49 g/mol
LogP3.73
Rot. Bonds7

About ethyl 3-[[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]methylcarbamoylamino]benzoate

ethyl 3-[[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]methylcarbamoylamino]benzoate (PubChem CID 22966132) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is ethyl 3-[[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]methylcarbamoylamino]benzoate
PubChem CID22966132
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Nameethyl 3-[[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NC[C@@H]2CC[C@@H](Cc3ccc(F)cc3)CN2)c1
InChIInChI=1S/C23H28FN3O3/c1-2-30-22(28)18-4-3-5-20(13-18)27-23(29)26-15-21-11-8-17(14-25-21)12-16-6-9-19(24)10-7-16/h3-7,9-10,13,17,21,25H,2,8,11-12,14-15H2,1H3,(H2,26,27,29)/t17-,21-/m0/s1
InChIKeyWKAYUMFVTSWSRQ-UWJYYQICSA-N
XLogP3.73
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[[(2S,5S)-5-benzylpiperidin-2-yl]methylcarbamoylamino]benzoate
CID 22966133
1-(3-fluorophenyl)-3-[[(2S,5R)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]methyl]urea
CID 22966109
ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate
CID 154428702
1-(4-fluorophenyl)-3-[2-[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]ethyl]urea
CID 22966157
methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride
CID 154900818
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea
CID 142001085
ethyl 3-(cyclobutylcarbamoylamino)benzoate
CID 3737149
ethyl 3-(2-bromoethylcarbamoylamino)benzoate
CID 11324499
ethyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 47221039
1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 22966146
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393282

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]methylcarbamoylamino]benzoate?
The IUPAC name of ethyl 3-[[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]methylcarbamoylamino]benzoate (CID 22966132) is ethyl 3-[[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]methylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 3-[[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]methylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 3-[[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]methylcarbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)NC[C@@H]2CC[C@@H](Cc3ccc(F)cc3)CN2)c1.
What is the InChIKey of ethyl 3-[[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]methylcarbamoylamino]benzoate?
The InChIKey is WKAYUMFVTSWSRQ-UWJYYQICSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-2-30-22(28)18-4-3-5-20(13-18)27-23(29)26-15-21-11-8-17(14-25-21)12-16-6-9-19(24)10-7-16/h3-7,9-10,13,17,21,25H,2,8,11-12,14-15H2,1H3,(H2,26,27,29)/t17-,21-/m0/s1.
What are the key properties of ethyl 3-[[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]methylcarbamoylamino]benzoate?
ethyl 3-[[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]methylcarbamoylamino]benzoate has a molecular weight of 413.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 22966132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).