tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate

C14H20ClN3O4S — CID 97171838

IUPACtert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](S(=O)(=O)c2ccnc(Cl)n2)C1
InChIInChI=1S/C14H20ClN3O4S/c1-14(2,3)22-13(19)18-8-4-5-10(9-18)23(20,21)11-6-7-16-12(15)17-11/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
InChIKeyKQHYZGKBHFONQX-JTQLQIEISA-N
MW361.85 g/mol
LogP2.30
Rot. Bonds2

About tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate

tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate (PubChem CID 97171838) has the molecular formula C14H20ClN3O4S and a molecular weight of 361.85 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate
PubChem CID97171838
Molecular FormulaC14H20ClN3O4S
Molecular Weight361.85 g/mol
Exact Mass361.09
IUPAC Nametert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](S(=O)(=O)c2ccnc(Cl)n2)C1
InChIInChI=1S/C14H20ClN3O4S/c1-14(2,3)22-13(19)18-8-4-5-10(9-18)23(20,21)11-6-7-16-12(15)17-11/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
InChIKeyKQHYZGKBHFONQX-JTQLQIEISA-N
XLogP2.30
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-[(5-methyl-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
CID 97176448
tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97176770
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97172386
tert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate
CID 97171844
tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97176108
tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 97172013
tert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate
CID 71631096
tert-butyl (3R)-3-(5-fluoropyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97171851
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 97172343
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
tert-butyl 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate
CID 71630952
tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301702

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate (CID 97171838) is tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](S(=O)(=O)c2ccnc(Cl)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate?
The InChIKey is KQHYZGKBHFONQX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20ClN3O4S/c1-14(2,3)22-13(19)18-8-4-5-10(9-18)23(20,21)11-6-7-16-12(15)17-11/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate?
tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate has a molecular weight of 361.85 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 97171838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).