tert-butyl 4-acetylpiperidine-1-carboxylate;4-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid

C21H34N4O5 — CID 139510752

IUPACtert-butyl 4-acetylpiperidine-1-carboxylate;4-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid
SMILESCC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.O=C(O)N1CCC(c2ccn[nH]2)CC1
InChIInChI=1S/C12H21NO3.C9H13N3O2/c1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4;13-9(14)12-5-2-7(3-6-12)8-1-4-10-11-8/h10H,5-8H2,1-4H3;1,4,7H,2-3,5-6H2,(H,10,11)(H,13,14)
InChIKeyKCIWYFNJPFELIO-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.49
Rot. Bonds2

About tert-butyl 4-acetylpiperidine-1-carboxylate;4-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid

tert-butyl 4-acetylpiperidine-1-carboxylate;4-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid (PubChem CID 139510752) has the molecular formula C21H34N4O5 and a molecular weight of 422.53 g/mol. Its IUPAC name is tert-butyl 4-acetylpiperidine-1-carboxylate;4-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-acetylpiperidine-1-carboxylate;4-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid
PubChem CID139510752
Molecular FormulaC21H34N4O5
Molecular Weight422.53 g/mol
Exact Mass422.25
IUPAC Nametert-butyl 4-acetylpiperidine-1-carboxylate;4-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid
SMILESCC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.O=C(O)N1CCC(c2ccn[nH]2)CC1
InChIInChI=1S/C12H21NO3.C9H13N3O2/c1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4;13-9(14)12-5-2-7(3-6-12)8-1-4-10-11-8/h10H,5-8H2,1-4H3;1,4,7H,2-3,5-6H2,(H,10,11)(H,13,14)
InChIKeyKCIWYFNJPFELIO-UHFFFAOYSA-N
XLogP3.49
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 75817647
tert-butyl 4-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
CID 75481386
tert-butyl 4-[3-amino-6-(1H-pyrazol-5-yl)pyridazin-4-yl]piperidine-1-carboxylate
CID 155390752
tert-butyl 4-(1H-pyrazol-5-ylmethylamino)piperidine-1-carboxylate
CID 61285481
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
4-acetylpiperidine-1-carboxylic acid
CID 22135578
tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate
CID 122643880
trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 99788196
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 23531038
[(7R)-3-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl]-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 97339656
N-(2-methoxy-3,3-dimethylbutyl)-4-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 75442625

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetylpiperidine-1-carboxylate;4-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid?
The IUPAC name of tert-butyl 4-acetylpiperidine-1-carboxylate;4-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid (CID 139510752) is tert-butyl 4-acetylpiperidine-1-carboxylate;4-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for tert-butyl 4-acetylpiperidine-1-carboxylate;4-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid?
The canonical SMILES for tert-butyl 4-acetylpiperidine-1-carboxylate;4-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid is CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.O=C(O)N1CCC(c2ccn[nH]2)CC1.
What is the InChIKey of tert-butyl 4-acetylpiperidine-1-carboxylate;4-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid?
The InChIKey is KCIWYFNJPFELIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3.C9H13N3O2/c1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4;13-9(14)12-5-2-7(3-6-12)8-1-4-10-11-8/h10H,5-8H2,1-4H3;1,4,7H,2-3,5-6H2,(H,10,11)(H,13,14).
What are the key properties of tert-butyl 4-acetylpiperidine-1-carboxylate;4-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid?
tert-butyl 4-acetylpiperidine-1-carboxylate;4-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid has a molecular weight of 422.53 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetylpiperidine-1-carboxylate;4-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 139510752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).