tert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate

C14H21N3O3S — CID 71629995

IUPACtert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)c2ncccn2)CC1
InChIInChI=1S/C14H21N3O3S/c1-14(2,3)20-13(18)17-9-5-11(6-10-17)21(19)12-15-7-4-8-16-12/h4,7-8,11H,5-6,9-10H2,1-3H3
InChIKeyVNTAFRBLMRIBNR-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.98
Rot. Bonds2

About tert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate

tert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate (PubChem CID 71629995) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is tert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate
PubChem CID71629995
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Nametert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)c2ncccn2)CC1
InChIInChI=1S/C14H21N3O3S/c1-14(2,3)20-13(18)17-9-5-11(6-10-17)21(19)12-15-7-4-8-16-12/h4,7-8,11H,5-6,9-10H2,1-3H3
InChIKeyVNTAFRBLMRIBNR-UHFFFAOYSA-N
XLogP1.98
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97171549
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl (3S)-3-[(R)-pyridin-4-ylsulfinyl]pyrrolidine-1-carboxylate
CID 97170970
tert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate
CID 71630000
tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate
CID 96845532
tert-butyl (3R)-3-[(R)-(5-fluoropyrimidin-2-yl)sulfinyl]piperidine-1-carboxylate
CID 97171941
tert-butyl (3R)-3-[(S)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97176779
tert-butyl (3R)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfinylpyrrolidine-1-carboxylate
CID 71634756
tert-butyl (3S)-3-[(R)-(4-chloro-6-methylpyrimidin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97176782
tert-butyl (3R)-3-[(S)-(6-bromo-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate
CID 97171025
tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170968

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate (CID 71629995) is tert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)c2ncccn2)CC1.
What is the InChIKey of tert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate?
The InChIKey is VNTAFRBLMRIBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-14(2,3)20-13(18)17-9-5-11(6-10-17)21(19)12-15-7-4-8-16-12/h4,7-8,11H,5-6,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate?
tert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate is sourced from PubChem (CID 71629995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).