tert-butyl N-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]carbamate

C19H21ClN2O3 — CID 155634439

IUPACtert-butyl N-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(c3cc(-c4ccc(Cl)cc4)no3)(C1)C2
InChIInChI=1S/C19H21ClN2O3/c1-17(2,3)24-16(23)21-19-9-18(10-19,11-19)15-8-14(22-25-15)12-4-6-13(20)7-5-12/h4-8H,9-11H2,1-3H3,(H,21,23)
InChIKeyYDWKYLFMEDBEMQ-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.69
Rot. Bonds3

About tert-butyl N-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 155634439) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID155634439
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Nametert-butyl N-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(c3cc(-c4ccc(Cl)cc4)no3)(C1)C2
InChIInChI=1S/C19H21ClN2O3/c1-17(2,3)24-16(23)21-19-9-18(10-19,11-19)15-8-14(22-25-15)12-4-6-13(20)7-5-12/h4-8H,9-11H2,1-3H3,(H,21,23)
InChIKeyYDWKYLFMEDBEMQ-UHFFFAOYSA-N
XLogP4.69
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]carbamate (CID 155634439) is tert-butyl N-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]carbamate is CC(C)(C)OC(=O)NC12CC(c3cc(-c4ccc(Cl)cc4)no3)(C1)C2.
What is the InChIKey of tert-butyl N-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is YDWKYLFMEDBEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-17(2,3)24-16(23)21-19-9-18(10-19,11-19)15-8-14(22-25-15)12-4-6-13(20)7-5-12/h4-8H,9-11H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 360.84 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 155634439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).