methyl (2S,4R)-1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-hydroxypiperidine-2-carboxylate

C19H26N4O3 — CID 133114014

IUPACmethyl (2S,4R)-1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-hydroxypiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CCN1Cc1cc(Cn2cncn2)c(C)cc1C
InChIInChI=1S/C19H26N4O3/c1-13-6-14(2)16(10-23-12-20-11-21-23)7-15(13)9-22-5-4-17(24)8-18(22)19(25)26-3/h6-7,11-12,17-18,24H,4-5,8-10H2,1-3H3/t17-,18+/m1/s1
InChIKeyFGJUEQJTLLXQJP-MSOLQXFVSA-N
MW358.44 g/mol
LogP1.44
Rot. Bonds5

About methyl (2S,4R)-1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-hydroxypiperidine-2-carboxylate

methyl (2S,4R)-1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-hydroxypiperidine-2-carboxylate (PubChem CID 133114014) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl (2S,4R)-1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-hydroxypiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-hydroxypiperidine-2-carboxylate
PubChem CID133114014
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Namemethyl (2S,4R)-1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-hydroxypiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CCN1Cc1cc(Cn2cncn2)c(C)cc1C
InChIInChI=1S/C19H26N4O3/c1-13-6-14(2)16(10-23-12-20-11-21-23)7-15(13)9-22-5-4-17(24)8-18(22)19(25)26-3/h6-7,11-12,17-18,24H,4-5,8-10H2,1-3H3/t17-,18+/m1/s1
InChIKeyFGJUEQJTLLXQJP-MSOLQXFVSA-N
XLogP1.44
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S,4R)-1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-hydroxypiperidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate
CID 133118121
methyl (2R,4S)-4-hydroxy-1-[(4-methoxynaphthalen-1-yl)methyl]piperidine-2-carboxylate
CID 50966992
methyl (2R,4S)-4-hydroxy-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-2-carboxylate
CID 50972892
(4R)-4-cyclopropyl-5-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 95549265
methyl (2S,4R)-1-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-hydroxypiperidine-2-carboxylate
CID 133109552
methyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate
CID 133127407
methyl (2R,4S)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate
CID 50979069
methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate
CID 43410218
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 112632963
methyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate
CID 133120167
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-hydroxypiperidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-hydroxypiperidine-2-carboxylate (CID 133114014) is methyl (2S,4R)-1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-hydroxypiperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-hydroxypiperidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-hydroxypiperidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CCN1Cc1cc(Cn2cncn2)c(C)cc1C.
What is the InChIKey of methyl (2S,4R)-1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-hydroxypiperidine-2-carboxylate?
The InChIKey is FGJUEQJTLLXQJP-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-13-6-14(2)16(10-23-12-20-11-21-23)7-15(13)9-22-5-4-17(24)8-18(22)19(25)26-3/h6-7,11-12,17-18,24H,4-5,8-10H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-hydroxypiperidine-2-carboxylate?
methyl (2S,4R)-1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-hydroxypiperidine-2-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-hydroxypiperidine-2-carboxylate is sourced from PubChem (CID 133114014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).