(3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C22H21Cl2N3O4 — CID 118270481

IUPAC(3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1)N1CC2CN(Cc3ccc4[nH]c(=O)oc4c3)CC2C1
InChIInChI=1S/C22H21Cl2N3O4/c23-17-3-14(4-18(24)6-17)12-30-22(29)27-10-15-8-26(9-16(15)11-27)7-13-1-2-19-20(5-13)31-21(28)25-19/h1-6,15-16H,7-12H2,(H,25,28)
InChIKeySMUNCGSCZAWARG-UHFFFAOYSA-N
MW462.33 g/mol
LogP4.13
Rot. Bonds4

About (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

(3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 118270481) has the molecular formula C22H21Cl2N3O4 and a molecular weight of 462.33 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID118270481
Molecular FormulaC22H21Cl2N3O4
Molecular Weight462.33 g/mol
Exact Mass461.09
IUPAC Name(3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1)N1CC2CN(Cc3ccc4[nH]c(=O)oc4c3)CC2C1
InChIInChI=1S/C22H21Cl2N3O4/c23-17-3-14(4-18(24)6-17)12-30-22(29)27-10-15-8-26(9-16(15)11-27)7-13-1-2-19-20(5-13)31-21(28)25-19/h1-6,15-16H,7-12H2,(H,25,28)
InChIKeySMUNCGSCZAWARG-UHFFFAOYSA-N
XLogP4.13
TPSA78.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

(3,5-dichlorophenyl)methyl (3aS,7aR)-2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 178185054
(3,5-dichlorophenyl)methyl (3aR,7aR)-2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 178185064
(3,5-dichlorophenyl)methyl (3aS,6aR)-2-(1H-indazol-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118271085
(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate;hydrochloride
CID 78357775
(3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 90019034
(3,5-dichlorophenyl)methyl 7-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 90018905
(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 139450396
(3,5-dichlorophenyl)methyl 4-[2-[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]ethyl]piperazine-1-carboxylate
CID 46926913
(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
CID 155231497
(4-chlorophenyl)methyl 4-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfinyl]ethyl]piperazine-1-carboxylate
CID 59474087
(3,5-dichlorophenyl)methyl (3aR,6aS)-2-(4-hydroxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 86298903
(3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
CID 25265309

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 118270481) is (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is O=C(OCc1cc(Cl)cc(Cl)c1)N1CC2CN(Cc3ccc4[nH]c(=O)oc4c3)CC2C1.
What is the InChIKey of (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is SMUNCGSCZAWARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4/c23-17-3-14(4-18(24)6-17)12-30-22(29)27-10-15-8-26(9-16(15)11-27)7-13-1-2-19-20(5-13)31-21(28)25-19/h1-6,15-16H,7-12H2,(H,25,28).
What are the key properties of (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
(3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 462.33 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 118270481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).