(4-cyanophenyl)methyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

C22H18N6O3 — CID 118270754

IUPAC(4-cyanophenyl)methyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESN#Cc1ccc(COC(=O)N2CC3=CN(C(=O)c4ccc5n[nH]nc5c4)C[C@H]3C2)cc1
InChIInChI=1S/C22H18N6O3/c23-8-14-1-3-15(4-2-14)13-31-22(30)28-11-17-9-27(10-18(17)12-28)21(29)16-5-6-19-20(7-16)25-26-24-19/h1-7,9,18H,10-13H2,(H,24,25,26)/t18-/m0/s1
InChIKeyKBNDSVLDAKIMHJ-SFHVURJKSA-N
MW414.43 g/mol
LogP2.44
Rot. Bonds3

About (4-cyanophenyl)methyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

(4-cyanophenyl)methyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (PubChem CID 118270754) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is (4-cyanophenyl)methyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
PubChem CID118270754
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC Name(4-cyanophenyl)methyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESN#Cc1ccc(COC(=O)N2CC3=CN(C(=O)c4ccc5n[nH]nc5c4)C[C@H]3C2)cc1
InChIInChI=1S/C22H18N6O3/c23-8-14-1-3-15(4-2-14)13-31-22(30)28-11-17-9-27(10-18(17)12-28)21(29)16-5-6-19-20(7-16)25-26-24-19/h1-7,9,18H,10-13H2,(H,24,25,26)/t18-/m0/s1
InChIKeyKBNDSVLDAKIMHJ-SFHVURJKSA-N
XLogP2.44
TPSA115.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cyclohexylmethyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 118270669
1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone
CID 118270177
1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone
CID 118270543
[4-(difluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118270302
[(6aR)-5-(5-chloro-1H-indole-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118555819
[(6aS)-5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118271032
(E)-1-[(6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 118270912
(3-chloro-5-cyanophenyl)methyl 6-[2-(2H-benzotriazol-5-yl)-2-oxoethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 146814865
[4-(trifluoromethoxy)phenyl]methyl (3aS,7aS)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 118270218
[4-(difluoromethoxy)-3-fluorophenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118270568
[3-fluoro-5-(trifluoromethyl)phenyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118270262
benzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 22028923

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (CID 118270754) is (4-cyanophenyl)methyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is N#Cc1ccc(COC(=O)N2CC3=CN(C(=O)c4ccc5n[nH]nc5c4)C[C@H]3C2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The InChIKey is KBNDSVLDAKIMHJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18N6O3/c23-8-14-1-3-15(4-2-14)13-31-22(30)28-11-17-9-27(10-18(17)12-28)21(29)16-5-6-19-20(7-16)25-26-24-19/h1-7,9,18H,10-13H2,(H,24,25,26)/t18-/m0/s1.
What are the key properties of (4-cyanophenyl)methyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
(4-cyanophenyl)methyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate has a molecular weight of 414.43 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 118270754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).