tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate

C17H25N3O3S — CID 21036756

IUPACtert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate
SMILESCSc1nccc(CC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C17H25N3O3S/c1-17(2,3)23-16(22)20-9-6-12(7-10-20)14(21)11-13-5-8-18-15(19-13)24-4/h5,8,12H,6-7,9-11H2,1-4H3
InChIKeyUPTJYUMJXBDTLS-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.96
Rot. Bonds4

About tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate

tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate (PubChem CID 21036756) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate
PubChem CID21036756
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Nametert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate
SMILESCSc1nccc(CC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C17H25N3O3S/c1-17(2,3)23-16(22)20-9-6-12(7-10-20)14(21)11-13-5-8-18-15(19-13)24-4/h5,8,12H,6-7,9-11H2,1-4H3
InChIKeyUPTJYUMJXBDTLS-UHFFFAOYSA-N
XLogP2.96
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(2-pyridin-2-ylacetyl)piperidine-1-carboxylate
CID 46941819
tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24958508
[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid
CID 122651730
1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;tert-butyl 4-(2-pyrimidin-4-ylacetyl)piperidine-1-carboxylate;methane;4-methylpyrimidine
CID 159186680
tert-butyl 4-[2-[(2-pyridin-2-ylacetyl)amino]acetyl]piperidine-1-carboxylate
CID 139271621
tert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 70873779
3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one
CID 119084151
1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate
CID 175375186
tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
CID 107092081
tert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 97168445
tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
CID 91759510
tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate
CID 69448029

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate (CID 21036756) is tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate is CSc1nccc(CC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate?
The InChIKey is UPTJYUMJXBDTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-17(2,3)23-16(22)20-9-6-12(7-10-20)14(21)11-13-5-8-18-15(19-13)24-4/h5,8,12H,6-7,9-11H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate is sourced from PubChem (CID 21036756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).