(3-chloro-5-cyanophenyl)methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C22H27ClN6O3 — CID 155802891

IUPAC(3-chloro-5-cyanophenyl)methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESN#Cc1cc(Cl)cc(COC(=O)N2C[C@@H]3CN(C(=O)C4CCC5NNNC5C4)C[C@@H]3C2)c1
InChIInChI=1S/C22H27ClN6O3/c23-18-4-13(7-24)3-14(5-18)12-32-22(31)29-10-16-8-28(9-17(16)11-29)21(30)15-1-2-19-20(6-15)26-27-25-19/h3-5,15-17,19-20,25-27H,1-2,6,8-12H2/t15?,16-,17+,19?,20?
InChIKeyTXXVMTGXHIQUIS-IXHKABCMSA-N
MW458.95 g/mol
LogP1.39
Rot. Bonds3

About (3-chloro-5-cyanophenyl)methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

(3-chloro-5-cyanophenyl)methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 155802891) has the molecular formula C22H27ClN6O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is (3-chloro-5-cyanophenyl)methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name(3-chloro-5-cyanophenyl)methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID155802891
Molecular FormulaC22H27ClN6O3
Molecular Weight458.95 g/mol
Exact Mass458.18
IUPAC Name(3-chloro-5-cyanophenyl)methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESN#Cc1cc(Cl)cc(COC(=O)N2C[C@@H]3CN(C(=O)C4CCC5NNNC5C4)C[C@@H]3C2)c1
InChIInChI=1S/C22H27ClN6O3/c23-18-4-13(7-24)3-14(5-18)12-32-22(31)29-10-16-8-28(9-17(16)11-29)21(30)15-1-2-19-20(6-15)26-27-25-19/h3-5,15-17,19-20,25-27H,1-2,6,8-12H2/t15?,16-,17+,19?,20?
InChIKeyTXXVMTGXHIQUIS-IXHKABCMSA-N
XLogP1.39
TPSA109.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3-chloro-5-cyanophenyl)methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

(4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155802989
[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155802888
[1-(3-chlorophenyl)cyclopropyl] (3aR,6aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155802887
(3-chloro-4-fluorophenyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 131953926
(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 139450396
3-[(E)-3-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-oxoprop-1-enyl]benzonitrile
CID 155802926
(4,6-dichloro-2-pyridinyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 131953925
(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
CID 155231497
1-[(3aR,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone
CID 155802957
(E)-1-[(3aS,8aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 155802922
1-[(3aS,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethanone
CID 155802945
(3-chloro-5-methylsulfonylphenyl)methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 123699446

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-cyanophenyl)methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of (3-chloro-5-cyanophenyl)methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 155802891) is (3-chloro-5-cyanophenyl)methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for (3-chloro-5-cyanophenyl)methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for (3-chloro-5-cyanophenyl)methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is N#Cc1cc(Cl)cc(COC(=O)N2C[C@@H]3CN(C(=O)C4CCC5NNNC5C4)C[C@@H]3C2)c1.
What is the InChIKey of (3-chloro-5-cyanophenyl)methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is TXXVMTGXHIQUIS-IXHKABCMSA-N. The full InChI is InChI=1S/C22H27ClN6O3/c23-18-4-13(7-24)3-14(5-18)12-32-22(31)29-10-16-8-28(9-17(16)11-29)21(30)15-1-2-19-20(6-15)26-27-25-19/h3-5,15-17,19-20,25-27H,1-2,6,8-12H2/t15?,16-,17+,19?,20?.
What are the key properties of (3-chloro-5-cyanophenyl)methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
(3-chloro-5-cyanophenyl)methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 458.95 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-cyanophenyl)methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 155802891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).