ethyl (2S,5R,6S)-1-benzhydryl-5-hydroxy-6-methylpiperidine-2-carboxylate

C22H27NO3 — CID 15552371

IUPACethyl (2S,5R,6S)-1-benzhydryl-5-hydroxy-6-methylpiperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H](O)[C@H](C)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-3-26-22(25)19-14-15-20(24)16(2)23(19)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19-21,24H,3,14-15H2,1-2H3/t16-,19-,20+/m0/s1
InChIKeyAXAFQCWAVUQEEJ-FFZOFVMBSA-N
MW353.46 g/mol
LogP3.55
Rot. Bonds5

About ethyl (2S,5R,6S)-1-benzhydryl-5-hydroxy-6-methylpiperidine-2-carboxylate

ethyl (2S,5R,6S)-1-benzhydryl-5-hydroxy-6-methylpiperidine-2-carboxylate (PubChem CID 15552371) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is ethyl (2S,5R,6S)-1-benzhydryl-5-hydroxy-6-methylpiperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R,6S)-1-benzhydryl-5-hydroxy-6-methylpiperidine-2-carboxylate
PubChem CID15552371
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Nameethyl (2S,5R,6S)-1-benzhydryl-5-hydroxy-6-methylpiperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H](O)[C@H](C)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-3-26-22(25)19-14-15-20(24)16(2)23(19)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19-21,24H,3,14-15H2,1-2H3/t16-,19-,20+/m0/s1
InChIKeyAXAFQCWAVUQEEJ-FFZOFVMBSA-N
XLogP3.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
ethyl 1-methyl-5-phenylpyrrolidine-2-carboxylate
CID 14031444
ethyl 2-benzhydryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 71210393
ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 175772723
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
ethyl (2R)-1-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-2-carboxylate
CID 168891072
ethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate
CID 11373951
ethyl (2R,3R)-1-benzhydryl-3-(4-fluorophenyl)aziridine-2-carboxylate
CID 101477953
ethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate
CID 64536050
ethyl 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxylate
CID 10324784
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R,6S)-1-benzhydryl-5-hydroxy-6-methylpiperidine-2-carboxylate?
The IUPAC name of ethyl (2S,5R,6S)-1-benzhydryl-5-hydroxy-6-methylpiperidine-2-carboxylate (CID 15552371) is ethyl (2S,5R,6S)-1-benzhydryl-5-hydroxy-6-methylpiperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,5R,6S)-1-benzhydryl-5-hydroxy-6-methylpiperidine-2-carboxylate?
The canonical SMILES for ethyl (2S,5R,6S)-1-benzhydryl-5-hydroxy-6-methylpiperidine-2-carboxylate is CCOC(=O)[C@@H]1CC[C@@H](O)[C@H](C)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2S,5R,6S)-1-benzhydryl-5-hydroxy-6-methylpiperidine-2-carboxylate?
The InChIKey is AXAFQCWAVUQEEJ-FFZOFVMBSA-N. The full InChI is InChI=1S/C22H27NO3/c1-3-26-22(25)19-14-15-20(24)16(2)23(19)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19-21,24H,3,14-15H2,1-2H3/t16-,19-,20+/m0/s1.
What are the key properties of ethyl (2S,5R,6S)-1-benzhydryl-5-hydroxy-6-methylpiperidine-2-carboxylate?
ethyl (2S,5R,6S)-1-benzhydryl-5-hydroxy-6-methylpiperidine-2-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R,6S)-1-benzhydryl-5-hydroxy-6-methylpiperidine-2-carboxylate is sourced from PubChem (CID 15552371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).