tert-butyl (3S)-3-[4-(3-ethoxypropylcarbamoyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate

C20H34N4O4 — CID 124872389

IUPACtert-butyl (3S)-3-[4-(3-ethoxypropylcarbamoyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
SMILESCCOCCCNC(=O)c1cn(C)nc1[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H34N4O4/c1-6-27-12-8-10-21-18(25)16-14-23(5)22-17(16)15-9-7-11-24(13-15)19(26)28-20(2,3)4/h14-15H,6-13H2,1-5H3,(H,21,25)/t15-/m0/s1
InChIKeyRWIBCXAABRILPQ-HNNXBMFYSA-N
MW394.52 g/mol
LogP2.69
Rot. Bonds7

About tert-butyl (3S)-3-[4-(3-ethoxypropylcarbamoyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate

tert-butyl (3S)-3-[4-(3-ethoxypropylcarbamoyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 124872389) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-(3-ethoxypropylcarbamoyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-(3-ethoxypropylcarbamoyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
PubChem CID124872389
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Nametert-butyl (3S)-3-[4-(3-ethoxypropylcarbamoyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
SMILESCCOCCCNC(=O)c1cn(C)nc1[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H34N4O4/c1-6-27-12-8-10-21-18(25)16-14-23(5)22-17(16)15-9-7-11-24(13-15)19(26)28-20(2,3)4/h14-15H,6-13H2,1-5H3,(H,21,25)/t15-/m0/s1
InChIKeyRWIBCXAABRILPQ-HNNXBMFYSA-N
XLogP2.69
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[4-(3-ethoxypropylcarbamoyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-(3-ethoxypropylcarbamoyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-(3-ethoxypropylcarbamoyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate (CID 124872389) is tert-butyl (3S)-3-[4-(3-ethoxypropylcarbamoyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-(3-ethoxypropylcarbamoyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-(3-ethoxypropylcarbamoyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate is CCOCCCNC(=O)c1cn(C)nc1[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-(3-ethoxypropylcarbamoyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is RWIBCXAABRILPQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H34N4O4/c1-6-27-12-8-10-21-18(25)16-14-23(5)22-17(16)15-9-7-11-24(13-15)19(26)28-20(2,3)4/h14-15H,6-13H2,1-5H3,(H,21,25)/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-(3-ethoxypropylcarbamoyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[4-(3-ethoxypropylcarbamoyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-(3-ethoxypropylcarbamoyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 124872389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).