[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C22H27N5O3 — CID 155249695

IUPAC[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCC1C[C@@H]2CC[C@H]1C2)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1
InChIInChI=1S/C22H27N5O3/c28-21(15-3-4-19-20(7-15)24-25-23-19)26-8-17-10-27(11-18(17)9-26)22(29)30-12-16-6-13-1-2-14(16)5-13/h3-4,7,13-14,16-18H,1-2,5-6,8-12H2,(H,23,24,25)/t13-,14+,16?,17-,18+/m1/s1
InChIKeyLMWLKVFQHLDRNG-ODLRDIKDSA-N
MW409.49 g/mol
LogP2.53
Rot. Bonds3

About [(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 155249695) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is [(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID155249695
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCC1C[C@@H]2CC[C@H]1C2)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1
InChIInChI=1S/C22H27N5O3/c28-21(15-3-4-19-20(7-15)24-25-23-19)26-8-17-10-27(11-18(17)9-26)22(29)30-12-16-6-13-1-2-14(16)5-13/h3-4,7,13-14,16-18H,1-2,5-6,8-12H2,(H,23,24,25)/t13-,14+,16?,17-,18+/m1/s1
InChIKeyLMWLKVFQHLDRNG-ODLRDIKDSA-N
XLogP2.53
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl (3aR,6aS)-2-(2H-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-(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
[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
[1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 123986415
[(3aR,6aR)-5-[5-bromo-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118270744
[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
1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride
CID 118270448
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
[(3aR,6aR)-5-[5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118270806
2H-benzotriazol-5-yl-[5-[5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 139458758
[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carboxylate
CID 139458673
cyclohexylmethyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 118270669

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of [(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 155249695) is [(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for [(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for [(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is O=C(OCC1C[C@@H]2CC[C@H]1C2)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1.
What is the InChIKey of [(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is LMWLKVFQHLDRNG-ODLRDIKDSA-N. The full InChI is InChI=1S/C22H27N5O3/c28-21(15-3-4-19-20(7-15)24-25-23-19)26-8-17-10-27(11-18(17)9-26)22(29)30-12-16-6-13-1-2-14(16)5-13/h3-4,7,13-14,16-18H,1-2,5-6,8-12H2,(H,23,24,25)/t13-,14+,16?,17-,18+/m1/s1.
What are the key properties of [(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 155249695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).