tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate

C15H23N3O4S — CID 97176154

IUPACtert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
SMILESCc1nccnc1S(=O)(=O)C[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H23N3O4S/c1-11-13(17-7-6-16-11)23(20,21)10-12-5-8-18(9-12)14(19)22-15(2,3)4/h6-7,12H,5,8-10H2,1-4H3/t12-/m0/s1
InChIKeyABDRYDPCEBBXKS-LBPRGKRZSA-N
MW341.43 g/mol
LogP1.82
Rot. Bonds3

About tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate (PubChem CID 97176154) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
PubChem CID97176154
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Nametert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
SMILESCc1nccnc1S(=O)(=O)C[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H23N3O4S/c1-11-13(17-7-6-16-11)23(20,21)10-12-5-8-18(9-12)14(19)22-15(2,3)4/h6-7,12H,5,8-10H2,1-4H3/t12-/m0/s1
InChIKeyABDRYDPCEBBXKS-LBPRGKRZSA-N
XLogP1.82
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 97176149
tert-butyl (3R)-3-(3-methylpyrazin-2-yl)sulfonylpyrrolidine-1-carboxylate
CID 71634218
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97171397
tert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 71634203
tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172498
tert-butyl (3S)-3-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97171407
tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate
CID 71630380
tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178
tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 95731970
tert-butyl 3-[(5,6-dimethyl-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
CID 159206233
tert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate
CID 97171431
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate (CID 97176154) is tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate is Cc1nccnc1S(=O)(=O)C[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is ABDRYDPCEBBXKS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-11-13(17-7-6-16-11)23(20,21)10-12-5-8-18(9-12)14(19)22-15(2,3)4/h6-7,12H,5,8-10H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 341.43 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97176154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).