tert-butyl 2-[3-(3-chloro-2-methylphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate

C19H23ClN2O3 — CID 138691241

IUPACtert-butyl 2-[3-(3-chloro-2-methylphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
SMILESCc1c(Cl)cccc1-c1cc(C2CCCN2C(=O)OC(C)(C)C)on1
InChIInChI=1S/C19H23ClN2O3/c1-12-13(7-5-8-14(12)20)15-11-17(25-21-15)16-9-6-10-22(16)18(23)24-19(2,3)4/h5,7-8,11,16H,6,9-10H2,1-4H3
InChIKeyKJWVMOCWUAUJQV-UHFFFAOYSA-N
MW362.86 g/mol
LogP5.38
Rot. Bonds2

About tert-butyl 2-[3-(3-chloro-2-methylphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[3-(3-chloro-2-methylphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 138691241) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is tert-butyl 2-[3-(3-chloro-2-methylphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(3-chloro-2-methylphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID138691241
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Nametert-butyl 2-[3-(3-chloro-2-methylphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
SMILESCc1c(Cl)cccc1-c1cc(C2CCCN2C(=O)OC(C)(C)C)on1
InChIInChI=1S/C19H23ClN2O3/c1-12-13(7-5-8-14(12)20)15-11-17(25-21-15)16-9-6-10-22(16)18(23)24-19(2,3)4/h5,7-8,11,16H,6,9-10H2,1-4H3
InChIKeyKJWVMOCWUAUJQV-UHFFFAOYSA-N
XLogP5.38
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.86
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[3-(3-fluoro-2-methoxyphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
CID 138691235
tert-butyl (2R)-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
CID 154457614
tert-butyl 2-[3-(1,3-thiazol-4-yl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
CID 68813555
tert-butyl (2S)-2-[3-(2-cyano-3-pyridinyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate
CID 69240705
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 50809663
tert-butyl (2S)-2-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
CID 118355353
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
ethyl 5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,2-oxazole-3-carboxylate;1,2-oxazole
CID 67835428
tert-butyl 2-(5,6-dichlorofuro[3,2-b]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 19597587
tert-butyl (2S)-2-(furan-2-yl)piperidine-1-carboxylate
CID 124500862
tert-butyl (2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]azetidine-1-carboxylate
CID 69237787
tert-butyl 2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]azetidine-1-carboxylate
CID 69237791

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(3-chloro-2-methylphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-(3-chloro-2-methylphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate (CID 138691241) is tert-butyl 2-[3-(3-chloro-2-methylphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(3-chloro-2-methylphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(3-chloro-2-methylphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate is Cc1c(Cl)cccc1-c1cc(C2CCCN2C(=O)OC(C)(C)C)on1.
What is the InChIKey of tert-butyl 2-[3-(3-chloro-2-methylphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is KJWVMOCWUAUJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c1-12-13(7-5-8-14(12)20)15-11-17(25-21-15)16-9-6-10-22(16)18(23)24-19(2,3)4/h5,7-8,11,16H,6,9-10H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(3-chloro-2-methylphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[3-(3-chloro-2-methylphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 362.86 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(3-chloro-2-methylphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138691241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).