tert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate

C17H23N3O3S — CID 71631503

IUPACtert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H23N3O3S/c1-17(2,3)23-16(21)20-10-6-7-12(20)11-24(22)15-18-13-8-4-5-9-14(13)19-15/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,18,19)
InChIKeyCSLHWJFRZZDIGQ-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.07
Rot. Bonds3

About tert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate (PubChem CID 71631503) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is tert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate
PubChem CID71631503
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Nametert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H23N3O3S/c1-17(2,3)23-16(21)20-10-6-7-12(20)11-24(22)15-18-13-8-4-5-9-14(13)19-15/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,18,19)
InChIKeyCSLHWJFRZZDIGQ-UHFFFAOYSA-N
XLogP3.07
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631416
tert-butyl (2R)-2-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97173831
tert-butyl (2S)-2-[[(R)-(6-bromo-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173034
tert-butyl (2S)-2-[3-[[(1R)-1-(1H-benzimidazol-2-yl)propyl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate
CID 97245921
tert-butyl (2R)-2-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97173777
tert-butyl (2R)-2-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176259
tert-butyl 2-(1,3-thiazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate
CID 71631501
tert-butyl (2S)-2-[[(R)-(2-chloropyrimidin-4-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173774
tert-butyl (2S)-2-[(3-ethoxyquinoxalin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97177764
tert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176522
tert-butyl 2-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631412
tert-butyl (2R)-2-[(3-ethoxyquinoxalin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97177765

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate (CID 71631503) is tert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CS(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is CSLHWJFRZZDIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-17(2,3)23-16(21)20-10-6-7-12(20)11-24(22)15-18-13-8-4-5-9-14(13)19-15/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 349.46 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1H-benzimidazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71631503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).