tert-butyl (3aR,6aS)-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate

C16H19ClN2O3 — CID 68971123

IUPACtert-butyl (3aR,6aS)-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2C1
InChIInChI=1S/C16H19ClN2O3/c1-16(2,3)21-15(20)19-8-12-13(9-19)22-18-14(12)10-4-6-11(17)7-5-10/h4-7,12-13H,8-9H2,1-3H3/t12-,13+/m0/s1
InChIKeyCWYFGLHUMFEHLC-QWHCGFSZSA-N
MW322.79 g/mol
LogP3.31
Rot. Bonds1

About tert-butyl (3aR,6aS)-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate

tert-butyl (3aR,6aS)-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate (PubChem CID 68971123) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is tert-butyl (3aR,6aS)-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aS)-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
PubChem CID68971123
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Nametert-butyl (3aR,6aS)-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2C1
InChIInChI=1S/C16H19ClN2O3/c1-16(2,3)21-15(20)19-8-12-13(9-19)22-18-14(12)10-4-6-11(17)7-5-10/h4-7,12-13H,8-9H2,1-3H3/t12-,13+/m0/s1
InChIKeyCWYFGLHUMFEHLC-QWHCGFSZSA-N
XLogP3.31
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3aR,6aS)-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3aS,6aR)-3-(6-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
CID 68971835
tert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
CID 58134953
(3S,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762112
(3R,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51421903
4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 3312502
(4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 70890494
tert-butyl 9-(4-chlorobenzoyl)oxy-3-thia-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 18504727
tert-butyl (1R,6S)-6-(4-chlorophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124561978
tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
CID 166358344
tert-butyl 4-[2-(4-chlorophenoxy)propanoyl]piperazine-1-carboxylate
CID 42930469
tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
CID 71010414
tert-butyl 3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate
CID 171371619

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aS)-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,6aS)-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate (CID 68971123) is tert-butyl (3aR,6aS)-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aS)-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aS)-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2C1.
What is the InChIKey of tert-butyl (3aR,6aS)-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate?
The InChIKey is CWYFGLHUMFEHLC-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-16(2,3)21-15(20)19-8-12-13(9-19)22-18-14(12)10-4-6-11(17)7-5-10/h4-7,12-13H,8-9H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (3aR,6aS)-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate?
tert-butyl (3aR,6aS)-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate has a molecular weight of 322.79 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aS)-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate is sourced from PubChem (CID 68971123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).