tert-butyl (3R)-3-[(6-chloro-2-iodo-1,3-benzoxazol-7-yl)sulfanyl]pyrrolidine-1-carboxylate

C16H18ClIN2O3S — CID 143568279

IUPACtert-butyl (3R)-3-[(6-chloro-2-iodo-1,3-benzoxazol-7-yl)sulfanyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Sc2c(Cl)ccc3nc(I)oc23)C1
InChIInChI=1S/C16H18ClIN2O3S/c1-16(2,3)23-15(21)20-7-6-9(8-20)24-13-10(17)4-5-11-12(13)22-14(18)19-11/h4-5,9H,6-8H2,1-3H3/t9-/m1/s1
InChIKeyARZNRIZNONODFE-SECBINFHSA-N
MW480.76 g/mol
LogP5.19
Rot. Bonds2

About tert-butyl (3R)-3-[(6-chloro-2-iodo-1,3-benzoxazol-7-yl)sulfanyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(6-chloro-2-iodo-1,3-benzoxazol-7-yl)sulfanyl]pyrrolidine-1-carboxylate (PubChem CID 143568279) has the molecular formula C16H18ClIN2O3S and a molecular weight of 480.76 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(6-chloro-2-iodo-1,3-benzoxazol-7-yl)sulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(6-chloro-2-iodo-1,3-benzoxazol-7-yl)sulfanyl]pyrrolidine-1-carboxylate
PubChem CID143568279
Molecular FormulaC16H18ClIN2O3S
Molecular Weight480.76 g/mol
Exact Mass479.98
IUPAC Nametert-butyl (3R)-3-[(6-chloro-2-iodo-1,3-benzoxazol-7-yl)sulfanyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Sc2c(Cl)ccc3nc(I)oc23)C1
InChIInChI=1S/C16H18ClIN2O3S/c1-16(2,3)23-15(21)20-7-6-9(8-20)24-13-10(17)4-5-11-12(13)22-14(18)19-11/h4-5,9H,6-8H2,1-3H3/t9-/m1/s1
InChIKeyARZNRIZNONODFE-SECBINFHSA-N
XLogP5.19
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.76
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[(6-chloro-2-iodo-1,3-benzoxazol-7-yl)sulfanyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301702
tert-butyl 3-(3-amino-6-chloro-2-hydroxyphenyl)sulfanylpiperidine-1-carboxylate
CID 143568278
tert-butyl 3-(6-chloropyridazin-3-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302775
tert-butyl 3-(5-chloropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302737
tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301793
tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate
CID 59560788
tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate
CID 90314813
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
tert-butyl 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]sulfanyl]pyrrolidine-1-carboxylate
CID 142471486
tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate
CID 54255265
tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate
CID 97031839
tert-butyl (3S)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate
CID 71301801

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(6-chloro-2-iodo-1,3-benzoxazol-7-yl)sulfanyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(6-chloro-2-iodo-1,3-benzoxazol-7-yl)sulfanyl]pyrrolidine-1-carboxylate (CID 143568279) is tert-butyl (3R)-3-[(6-chloro-2-iodo-1,3-benzoxazol-7-yl)sulfanyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(6-chloro-2-iodo-1,3-benzoxazol-7-yl)sulfanyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(6-chloro-2-iodo-1,3-benzoxazol-7-yl)sulfanyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Sc2c(Cl)ccc3nc(I)oc23)C1.
What is the InChIKey of tert-butyl (3R)-3-[(6-chloro-2-iodo-1,3-benzoxazol-7-yl)sulfanyl]pyrrolidine-1-carboxylate?
The InChIKey is ARZNRIZNONODFE-SECBINFHSA-N. The full InChI is InChI=1S/C16H18ClIN2O3S/c1-16(2,3)23-15(21)20-7-6-9(8-20)24-13-10(17)4-5-11-12(13)22-14(18)19-11/h4-5,9H,6-8H2,1-3H3/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(6-chloro-2-iodo-1,3-benzoxazol-7-yl)sulfanyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(6-chloro-2-iodo-1,3-benzoxazol-7-yl)sulfanyl]pyrrolidine-1-carboxylate has a molecular weight of 480.76 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(6-chloro-2-iodo-1,3-benzoxazol-7-yl)sulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143568279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).