tert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate

C18H29N3O3S — CID 97168445

IUPACtert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
SMILESCSc1nccc(OCCC[C@@H]2CCCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H29N3O3S/c1-18(2,3)24-17(22)21-12-6-5-8-14(21)9-7-13-23-15-10-11-19-16(20-15)25-4/h10-11,14H,5-9,12-13H2,1-4H3/t14-/m0/s1
InChIKeyKQUUJEPUHKYKFR-AWEZNQCLSA-N
MW367.52 g/mol
LogP4.15
Rot. Bonds6

About tert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate (PubChem CID 97168445) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
PubChem CID97168445
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Nametert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
SMILESCSc1nccc(OCCC[C@@H]2CCCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H29N3O3S/c1-18(2,3)24-17(22)21-12-6-5-8-14(21)9-7-13-23-15-10-11-19-16(20-15)25-4/h10-11,14H,5-9,12-13H2,1-4H3/t14-/m0/s1
InChIKeyKQUUJEPUHKYKFR-AWEZNQCLSA-N
XLogP4.15
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate (CID 97168445) is tert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate is CSc1nccc(OCCC[C@@H]2CCCCN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate?
The InChIKey is KQUUJEPUHKYKFR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-18(2,3)24-17(22)21-12-6-5-8-14(21)9-7-13-23-15-10-11-19-16(20-15)25-4/h10-11,14H,5-9,12-13H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate has a molecular weight of 367.52 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate is sourced from PubChem (CID 97168445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).