tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

C15H21ClN4O2 — CID 137481317

IUPACtert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCN(c3ccc(Cl)nn3)C2C1
InChIInChI=1S/C15H21ClN4O2/c1-15(2,3)22-14(21)19-8-10-6-7-20(11(10)9-19)13-5-4-12(16)17-18-13/h4-5,10-11H,6-9H2,1-3H3
InChIKeyIEYAMBZQJVFQIV-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.58
Rot. Bonds1

About tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (PubChem CID 137481317) has the molecular formula C15H21ClN4O2 and a molecular weight of 324.81 g/mol. Its IUPAC name is tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
PubChem CID137481317
Molecular FormulaC15H21ClN4O2
Molecular Weight324.81 g/mol
Exact Mass324.14
IUPAC Nametert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCN(c3ccc(Cl)nn3)C2C1
InChIInChI=1S/C15H21ClN4O2/c1-15(2,3)22-14(21)19-8-10-6-7-20(11(10)9-19)13-5-4-12(16)17-18-13/h4-5,10-11H,6-9H2,1-3H3
InChIKeyIEYAMBZQJVFQIV-UHFFFAOYSA-N
XLogP2.58
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 118253104
tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine
CID 161346110
ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389
tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 67116757
tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate
CID 146078205
tert-butyl 1-[6-[(2-methylphenyl)methylcarbamoyl]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 67265814
tert-butyl 3-(6-chloropyridazin-3-yl)oxypyrrolidine-1-carboxylate
CID 71629716
tert-butyl 3-(6-chloropyridazin-3-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302775
tert-butyl 4-[[(6-chloropyridazin-3-yl)amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 142582601
tert-butyl (3R)-3-[(R)-(6-chloropyridazin-3-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97171022
tert-butyl 8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 67117088
tert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate
CID 97171907

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (CID 137481317) is tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1CC2CCN(c3ccc(Cl)nn3)C2C1.
What is the InChIKey of tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The InChIKey is IEYAMBZQJVFQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O2/c1-15(2,3)22-14(21)19-8-10-6-7-20(11(10)9-19)13-5-4-12(16)17-18-13/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate has a molecular weight of 324.81 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is sourced from PubChem (CID 137481317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).