ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylate

C12H19N3O2 — CID 146402078

IUPACethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CNCC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C12H19N3O2/c1-3-17-12(16)11-7-13-5-4-10(11)9-6-14-15(2)8-9/h6,8,10-11,13H,3-5,7H2,1-2H3/t10-,11+/m1/s1
InChIKeyBMYSQGUKLCFHMX-MNOVXSKESA-N
MW237.30 g/mol
LogP0.68
Rot. Bonds3

About ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylate

ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylate (PubChem CID 146402078) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylate
PubChem CID146402078
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CNCC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C12H19N3O2/c1-3-17-12(16)11-7-13-5-4-10(11)9-6-14-15(2)8-9/h6,8,10-11,13H,3-5,7H2,1-2H3/t10-,11+/m1/s1
InChIKeyBMYSQGUKLCFHMX-MNOVXSKESA-N
XLogP0.68
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylate (CID 146402078) is ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CNCC[C@@H]1c1cnn(C)c1.
What is the InChIKey of ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylate?
The InChIKey is BMYSQGUKLCFHMX-MNOVXSKESA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-17-12(16)11-7-13-5-4-10(11)9-6-14-15(2)8-9/h6,8,10-11,13H,3-5,7H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylate?
ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-3-carboxylate is sourced from PubChem (CID 146402078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).