tert-butyl (2S)-2-[(4-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate

C15H23N3O4S — CID 97176679

IUPACtert-butyl (2S)-2-[(4-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
SMILESCc1ccnc(S(=O)(=O)C[C@@H]2CCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H23N3O4S/c1-11-7-8-16-13(17-11)23(20,21)10-12-6-5-9-18(12)14(19)22-15(2,3)4/h7-8,12H,5-6,9-10H2,1-4H3/t12-/m0/s1
InChIKeyXTFJTAULORXWCT-LBPRGKRZSA-N
MW341.43 g/mol
LogP1.96
Rot. Bonds3

About tert-butyl (2S)-2-[(4-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(4-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate (PubChem CID 97176679) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
PubChem CID97176679
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Nametert-butyl (2S)-2-[(4-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
SMILESCc1ccnc(S(=O)(=O)C[C@@H]2CCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H23N3O4S/c1-11-7-8-16-13(17-11)23(20,21)10-12-6-5-9-18(12)14(19)22-15(2,3)4/h7-8,12H,5-6,9-10H2,1-4H3/t12-/m0/s1
InChIKeyXTFJTAULORXWCT-LBPRGKRZSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 97176826
tert-butyl (2S)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
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CID 97172959
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tert-butyl 2-(2-cyclopropylsulfonylpyrimidin-4-yl)pyrrolidine-1-carboxylate
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tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl 2-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 71631756
tert-butyl (2R)-2-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 54565827
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate (CID 97176679) is tert-butyl (2S)-2-[(4-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate is Cc1ccnc(S(=O)(=O)C[C@@H]2CCCN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2S)-2-[(4-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is XTFJTAULORXWCT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-11-7-8-16-13(17-11)23(20,21)10-12-6-5-9-18(12)14(19)22-15(2,3)4/h7-8,12H,5-6,9-10H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(4-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 341.43 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97176679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).