methyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate

C18H23N3O3 — CID 124736233

IUPACmethyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](O)CCCN1Cc1cn(-c2ccccc2)nc1C
InChIInChI=1S/C18H23N3O3/c1-13-14(12-21(19-13)15-7-4-3-5-8-15)11-20-10-6-9-16(22)17(20)18(23)24-2/h3-5,7-8,12,16-17,22H,6,9-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyOWBWFAFFOZNGSW-IRXDYDNUSA-N
MW329.40 g/mol
LogP1.68
Rot. Bonds4

About methyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate

methyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate (PubChem CID 124736233) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate
PubChem CID124736233
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Namemethyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](O)CCCN1Cc1cn(-c2ccccc2)nc1C
InChIInChI=1S/C18H23N3O3/c1-13-14(12-21(19-13)15-7-4-3-5-8-15)11-20-10-6-9-16(22)17(20)18(23)24-2/h3-5,7-8,12,16-17,22H,6,9-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyOWBWFAFFOZNGSW-IRXDYDNUSA-N
XLogP1.68
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-[[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-2-yl]methyl]propanamide
CID 120911236
(2R,3R)-1-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124930
methyl (2S,3R)-1-(1-benzofuran-3-ylmethyl)-3-hydroxypiperidine-2-carboxylate
CID 99826372
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate
CID 10610504
3-[(3S)-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-3-yl]propanamide
CID 95722904
methyl (2R,3R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-hydroxypiperidine-2-carboxylate
CID 129399693
3-(3-methoxypropyl)-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine
CID 70745905
3-amino-N-[[1-[(3-methyl-1-pyridin-4-ylpyrazol-4-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120910925
methyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate
CID 99828506
1-[(2-methoxyphenyl)methyl]-4-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine
CID 77082596
4-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]pyridine
CID 77091492

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate (CID 124736233) is methyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate is COC(=O)[C@@H]1[C@@H](O)CCCN1Cc1cn(-c2ccccc2)nc1C.
What is the InChIKey of methyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate?
The InChIKey is OWBWFAFFOZNGSW-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13-14(12-21(19-13)15-7-4-3-5-8-15)11-20-10-6-9-16(22)17(20)18(23)24-2/h3-5,7-8,12,16-17,22H,6,9-11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of methyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate?
methyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 124736233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).