tert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C17H24ClN3O2 — CID 87137572

IUPACtert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCc1cc(N2C[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C2)cnc1Cl
InChIInChI=1S/C17H24ClN3O2/c1-11-5-14(6-19-15(11)18)20-7-12-9-21(10-13(12)8-20)16(22)23-17(2,3)4/h5-6,12-13H,7-10H2,1-4H3/t12-,13+
InChIKeyUCCPGKBMQKJAKP-BETUJISGSA-N
MW337.85 g/mol
LogP3.35
Rot. Bonds1

About tert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 87137572) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID87137572
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Nametert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCc1cc(N2C[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C2)cnc1Cl
InChIInChI=1S/C17H24ClN3O2/c1-11-5-14(6-19-15(11)18)20-7-12-9-21(10-13(12)8-20)16(22)23-17(2,3)4/h5-6,12-13H,7-10H2,1-4H3/t12-,13+
InChIKeyUCCPGKBMQKJAKP-BETUJISGSA-N
XLogP3.35
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 124585586
tert-butyl (3aS,6aR)-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168957588
tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 157407419
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 74946314
tert-butyl (3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 169123422
tert-butyl 2-(5-formylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;methoxyethane
CID 143330902
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 135337609
tert-butyl 2-(6-fluoroquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 162718984
tert-butyl 2-[7-[(2-methylpropan-2-yl)oxy]-9-oxofluoren-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 57439873
tert-butyl 2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155777516

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 87137572) is tert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is Cc1cc(N2C[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C2)cnc1Cl.
What is the InChIKey of tert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is UCCPGKBMQKJAKP-BETUJISGSA-N. The full InChI is InChI=1S/C17H24ClN3O2/c1-11-5-14(6-19-15(11)18)20-7-12-9-21(10-13(12)8-20)16(22)23-17(2,3)4/h5-6,12-13H,7-10H2,1-4H3/t12-,13+.
What are the key properties of tert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 337.85 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 87137572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).