methyl (2R,3R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-hydroxypiperidine-2-carboxylate

C13H21N3O3 — CID 129399693

IUPACmethyl (2R,3R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-hydroxypiperidine-2-carboxylate
SMILESCCn1cc(CN2CCC[C@@H](O)[C@@H]2C(=O)OC)cn1
InChIInChI=1S/C13H21N3O3/c1-3-16-9-10(7-14-16)8-15-6-4-5-11(17)12(15)13(18)19-2/h7,9,11-12,17H,3-6,8H2,1-2H3/t11-,12-/m1/s1
InChIKeyYXIIZRLBNYDJNX-VXGBXAGGSA-N
MW267.33 g/mol
LogP0.40
Rot. Bonds4

About methyl (2R,3R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-hydroxypiperidine-2-carboxylate

methyl (2R,3R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-hydroxypiperidine-2-carboxylate (PubChem CID 129399693) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl (2R,3R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-hydroxypiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-hydroxypiperidine-2-carboxylate
PubChem CID129399693
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Namemethyl (2R,3R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-hydroxypiperidine-2-carboxylate
SMILESCCn1cc(CN2CCC[C@@H](O)[C@@H]2C(=O)OC)cn1
InChIInChI=1S/C13H21N3O3/c1-3-16-9-10(7-14-16)8-15-6-4-5-11(17)12(15)13(18)19-2/h7,9,11-12,17H,3-6,8H2,1-2H3/t11-,12-/m1/s1
InChIKeyYXIIZRLBNYDJNX-VXGBXAGGSA-N
XLogP0.40
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylate
CID 115537639
[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-2-yl]methanol
CID 62128080
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
1-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-2-yl]-N-methylmethanamine
CID 62126735
methyl (2R,3S)-1-(2,2-dimethylpropyl)-3-hydroxypiperidine-2-carboxylate
CID 139572605
1-[1-[(1-ethylpyrazol-4-yl)methyl]azepan-2-yl]propan-2-ol
CID 114338918
1-[(1-ethylpyrazol-4-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77036051
cis-(1R,2S)-2-[(2R)-1-[2-(1-ethylpyrazol-4-yl)ethyl]pyrrolidin-2-yl]cyclohexan-1-ol
CID 129352503
methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate
CID 10610504
methyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate
CID 124736233
(2S)-2-(1,3-dioxolan-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine
CID 97158796
2-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-2-yl]cyclohexan-1-one
CID 79536816

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-hydroxypiperidine-2-carboxylate?
The IUPAC name of methyl (2R,3R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-hydroxypiperidine-2-carboxylate (CID 129399693) is methyl (2R,3R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-hydroxypiperidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-hydroxypiperidine-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-hydroxypiperidine-2-carboxylate is CCn1cc(CN2CCC[C@@H](O)[C@@H]2C(=O)OC)cn1.
What is the InChIKey of methyl (2R,3R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-hydroxypiperidine-2-carboxylate?
The InChIKey is YXIIZRLBNYDJNX-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-16-9-10(7-14-16)8-15-6-4-5-11(17)12(15)13(18)19-2/h7,9,11-12,17H,3-6,8H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of methyl (2R,3R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-hydroxypiperidine-2-carboxylate?
methyl (2R,3R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-hydroxypiperidine-2-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-1-[(1-ethylpyrazol-4-yl)methyl]-3-hydroxypiperidine-2-carboxylate is sourced from PubChem (CID 129399693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).