tert-butyl 4-[[4-acetamido-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate

C23H32N4O4 — CID 66927954

IUPACtert-butyl 4-[[4-acetamido-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(=O)Nc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)c(-c2ccnn2C)c1
InChIInChI=1S/C23H32N4O4/c1-16(28)25-18-6-7-21(19(14-18)20-8-11-24-26(20)5)30-15-17-9-12-27(13-10-17)22(29)31-23(2,3)4/h6-8,11,14,17H,9-10,12-13,15H2,1-5H3,(H,25,28)
InChIKeyPUAITJHKDQNBDJ-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.07
Rot. Bonds5

About tert-butyl 4-[[4-acetamido-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-acetamido-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 66927954) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl 4-[[4-acetamido-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-acetamido-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID66927954
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Nametert-butyl 4-[[4-acetamido-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(=O)Nc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)c(-c2ccnn2C)c1
InChIInChI=1S/C23H32N4O4/c1-16(28)25-18-6-7-21(19(14-18)20-8-11-24-26(20)5)30-15-17-9-12-27(13-10-17)22(29)31-23(2,3)4/h6-8,11,14,17H,9-10,12-13,15H2,1-5H3,(H,25,28)
InChIKeyPUAITJHKDQNBDJ-UHFFFAOYSA-N
XLogP4.07
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[4-acetamido-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 25103232
2-(4-chlorophenyl)-N-[3-(2-methylpyrazol-3-yl)-4-(piperidin-4-ylmethoxy)phenyl]acetamide
CID 67191904
tert-butyl 2-[[4-[(2,4-difluorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 66928049
tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 118053135
tert-butyl N-[1-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidin-4-yl]carbamate
CID 66928617
N-[3-(2-methylpyrazol-3-yl)-4-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]acetamide
CID 69370062
tert-butyl 4-[(4-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 24902513
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
tert-butyl 4-[(2-chloro-5-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624650
tert-butyl 4-[(4-amino-1-methylpyrazol-5-yl)oxymethyl]piperidine-1-carboxylate
CID 58464811
tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
CID 168514807
tert-butyl 4-[[2-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 130475928

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-acetamido-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-acetamido-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate (CID 66927954) is tert-butyl 4-[[4-acetamido-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-acetamido-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-acetamido-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate is CC(=O)Nc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)c(-c2ccnn2C)c1.
What is the InChIKey of tert-butyl 4-[[4-acetamido-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is PUAITJHKDQNBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-16(28)25-18-6-7-21(19(14-18)20-8-11-24-26(20)5)30-15-17-9-12-27(13-10-17)22(29)31-23(2,3)4/h6-8,11,14,17H,9-10,12-13,15H2,1-5H3,(H,25,28).
What are the key properties of tert-butyl 4-[[4-acetamido-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-acetamido-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-acetamido-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 66927954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).