tert-butyl 2-[(5-chloropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate

C15H22ClN3O3S — CID 71631860

IUPACtert-butyl 2-[(5-chloropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CS(=O)c1ncc(Cl)cn1
InChIInChI=1S/C15H22ClN3O3S/c1-15(2,3)22-14(20)19-7-5-4-6-12(19)10-23(21)13-17-8-11(16)9-18-13/h8-9,12H,4-7,10H2,1-3H3
InChIKeySBEBOINBWYMYSS-UHFFFAOYSA-N
MW359.88 g/mol
LogP3.03
Rot. Bonds3

About tert-butyl 2-[(5-chloropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate

tert-butyl 2-[(5-chloropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate (PubChem CID 71631860) has the molecular formula C15H22ClN3O3S and a molecular weight of 359.88 g/mol. Its IUPAC name is tert-butyl 2-[(5-chloropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(5-chloropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
PubChem CID71631860
Molecular FormulaC15H22ClN3O3S
Molecular Weight359.88 g/mol
Exact Mass359.11
IUPAC Nametert-butyl 2-[(5-chloropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CS(=O)c1ncc(Cl)cn1
InChIInChI=1S/C15H22ClN3O3S/c1-15(2,3)22-14(20)19-7-5-4-6-12(19)10-23(21)13-17-8-11(16)9-18-13/h8-9,12H,4-7,10H2,1-3H3
InChIKeySBEBOINBWYMYSS-UHFFFAOYSA-N
XLogP3.03
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176259
tert-butyl 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71634761
tert-butyl (2R)-2-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97173777
tert-butyl (2S)-2-[[(R)-(2-chloropyrimidin-4-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173774
tert-butyl (2R)-2-[[(S)-(3-methylpyrazin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176167
tert-butyl (2R)-2-[[(R)-(6-chloropyrimidin-4-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173021
tert-butyl (2R)-2-[[(S)-(6-chloropyrimidin-4-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173023
tert-butyl (2S)-2-[[(S)-(4-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176655
tert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176522
tert-butyl (2R)-2-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173757
tert-butyl 2-(1,3-thiazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate
CID 71631501
tert-butyl (2S)-2-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97173854

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-chloropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(5-chloropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate (CID 71631860) is tert-butyl 2-[(5-chloropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(5-chloropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(5-chloropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CS(=O)c1ncc(Cl)cn1.
What is the InChIKey of tert-butyl 2-[(5-chloropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate?
The InChIKey is SBEBOINBWYMYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3S/c1-15(2,3)22-14(20)19-7-5-4-6-12(19)10-23(21)13-17-8-11(16)9-18-13/h8-9,12H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl 2-[(5-chloropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate?
tert-butyl 2-[(5-chloropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate has a molecular weight of 359.88 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-chloropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71631860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).