tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate

C17H27N3O3S — CID 97176263

IUPACtert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
SMILESCc1cc(C)nc([S@](=O)C[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C17H27N3O3S/c1-12-9-13(2)19-15(18-12)24(22)11-14-7-6-8-20(10-14)16(21)23-17(3,4)5/h9,14H,6-8,10-11H2,1-5H3/t14-,24+/m0/s1
InChIKeyFJZUNHSFYBPFHM-LFPIHBKWSA-N
MW353.49 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate (PubChem CID 97176263) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
PubChem CID97176263
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Nametert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
SMILESCc1cc(C)nc([S@](=O)C[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C17H27N3O3S/c1-12-9-13(2)19-15(18-12)24(22)11-14-7-6-8-20(10-14)16(21)23-17(3,4)5/h9,14H,6-8,10-11H2,1-5H3/t14-,24+/m0/s1
InChIKeyFJZUNHSFYBPFHM-LFPIHBKWSA-N
XLogP2.85
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[[(S)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97176270
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
tert-butyl (3R)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172579
tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172578
tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176473
tert-butyl 3-(sulfinamoylmethyl)piperidine-1-carboxylate
CID 165459517
tert-butyl 3-[[(4,6-dimethylpyrimidin-2-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647595
tert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate
CID 71631285
tert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate
CID 165452616
tert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97172550
tert-butyl 3-[(3-chloroquinoxalin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71631274
tert-butyl (2R)-2-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176259

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate (CID 97176263) is tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate is Cc1cc(C)nc([S@](=O)C[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate?
The InChIKey is FJZUNHSFYBPFHM-LFPIHBKWSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-12-9-13(2)19-15(18-12)24(22)11-14-7-6-8-20(10-14)16(21)23-17(3,4)5/h9,14H,6-8,10-11H2,1-5H3/t14-,24+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate has a molecular weight of 353.49 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97176263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).