tert-butyl 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-methylpiperidine-2-carboxylate

C18H29N3O3 — CID 126815732

IUPACtert-butyl 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-methylpiperidine-2-carboxylate
SMILESCc1n[nH]c(C)c1CC(=O)N1CCCC(C)C1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O3/c1-11-8-7-9-21(16(11)17(23)24-18(4,5)6)15(22)10-14-12(2)19-20-13(14)3/h11,16H,7-10H2,1-6H3,(H,19,20)
InChIKeyGXMKTJLOVJGOIG-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.54
Rot. Bonds3

About tert-butyl 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-methylpiperidine-2-carboxylate

tert-butyl 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-methylpiperidine-2-carboxylate (PubChem CID 126815732) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-methylpiperidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-methylpiperidine-2-carboxylate
PubChem CID126815732
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nametert-butyl 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-methylpiperidine-2-carboxylate
SMILESCc1n[nH]c(C)c1CC(=O)N1CCCC(C)C1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O3/c1-11-8-7-9-21(16(11)17(23)24-18(4,5)6)15(22)10-14-12(2)19-20-13(14)3/h11,16H,7-10H2,1-6H3,(H,19,20)
InChIKeyGXMKTJLOVJGOIG-UHFFFAOYSA-N
XLogP2.54
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-methylpiperidine-2-carboxylate?
The IUPAC name of tert-butyl 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-methylpiperidine-2-carboxylate (CID 126815732) is tert-butyl 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-methylpiperidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-methylpiperidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-methylpiperidine-2-carboxylate is Cc1n[nH]c(C)c1CC(=O)N1CCCC(C)C1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-methylpiperidine-2-carboxylate?
The InChIKey is GXMKTJLOVJGOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-11-8-7-9-21(16(11)17(23)24-18(4,5)6)15(22)10-14-12(2)19-20-13(14)3/h11,16H,7-10H2,1-6H3,(H,19,20).
What are the key properties of tert-butyl 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-methylpiperidine-2-carboxylate?
tert-butyl 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-methylpiperidine-2-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-methylpiperidine-2-carboxylate is sourced from PubChem (CID 126815732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).