tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate

C16H25N3O4S — CID 97176149

IUPACtert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCc1nccnc1S(=O)(=O)C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25N3O4S/c1-12-14(18-8-7-17-12)24(21,22)11-13-6-5-9-19(10-13)15(20)23-16(2,3)4/h7-8,13H,5-6,9-11H2,1-4H3/t13-/m1/s1
InChIKeyJYLPKLZGRNHJNN-CYBMUJFWSA-N
MW355.46 g/mol
LogP2.21
Rot. Bonds3

About tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate (PubChem CID 97176149) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate
PubChem CID97176149
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Nametert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCc1nccnc1S(=O)(=O)C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25N3O4S/c1-12-14(18-8-7-17-12)24(21,22)11-13-6-5-9-19(10-13)15(20)23-16(2,3)4/h7-8,13H,5-6,9-11H2,1-4H3/t13-/m1/s1
InChIKeyJYLPKLZGRNHJNN-CYBMUJFWSA-N
XLogP2.21
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97176154
tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172498
tert-butyl (3R)-3-(3-methylpyrazin-2-yl)sulfonylpyrrolidine-1-carboxylate
CID 71634218
tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 95731970
tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97171397
tert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate
CID 97172528
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 71302626
tert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 71634203
tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 166001439
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methyl]piperidine-1-carboxylate
CID 124947383

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate (CID 97176149) is tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate is Cc1nccnc1S(=O)(=O)C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is JYLPKLZGRNHJNN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-12-14(18-8-7-17-12)24(21,22)11-13-6-5-9-19(10-13)15(20)23-16(2,3)4/h7-8,13H,5-6,9-11H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 97176149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).