tert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate

C15H22ClN3O4S — CID 71634203

IUPACtert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
SMILESCc1cnc(S(=O)(=O)CC2CCN(C(=O)OC(C)(C)C)C2)nc1Cl
InChIInChI=1S/C15H22ClN3O4S/c1-10-7-17-13(18-12(10)16)24(21,22)9-11-5-6-19(8-11)14(20)23-15(2,3)4/h7,11H,5-6,8-9H2,1-4H3
InChIKeyZHQWTSLHVAVJRM-UHFFFAOYSA-N
MW375.88 g/mol
LogP2.47
Rot. Bonds3

About tert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate (PubChem CID 71634203) has the molecular formula C15H22ClN3O4S and a molecular weight of 375.88 g/mol. Its IUPAC name is tert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
PubChem CID71634203
Molecular FormulaC15H22ClN3O4S
Molecular Weight375.88 g/mol
Exact Mass375.10
IUPAC Nametert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
SMILESCc1cnc(S(=O)(=O)CC2CCN(C(=O)OC(C)(C)C)C2)nc1Cl
InChIInChI=1S/C15H22ClN3O4S/c1-10-7-17-13(18-12(10)16)24(21,22)9-11-5-6-19(8-11)14(20)23-15(2,3)4/h7,11H,5-6,8-9H2,1-4H3
InChIKeyZHQWTSLHVAVJRM-UHFFFAOYSA-N
XLogP2.47
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97176108
tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97176154
tert-butyl (3R)-3-[(4-chloro-5-methylpyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97176747
tert-butyl (3S)-3-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97171407
tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301793
tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 97176149
tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 157407419
tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 71303102
tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171281
tert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate
CID 97171431
tert-butyl 3-[(3,6-dimethylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate
CID 135135282
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97171397

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate (CID 71634203) is tert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate is Cc1cnc(S(=O)(=O)CC2CCN(C(=O)OC(C)(C)C)C2)nc1Cl.
What is the InChIKey of tert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is ZHQWTSLHVAVJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O4S/c1-10-7-17-13(18-12(10)16)24(21,22)9-11-5-6-19(8-11)14(20)23-15(2,3)4/h7,11H,5-6,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 375.88 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71634203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).