6-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid

C13H16ClN3O2 — CID 133116219

IUPAC6-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid
SMILESCN1CC[C@@H]2CN(c3ncc(C(=O)O)cc3Cl)C[C@@H]21
InChIInChI=1S/C13H16ClN3O2/c1-16-3-2-8-6-17(7-11(8)16)12-10(14)4-9(5-15-12)13(18)19/h4-5,8,11H,2-3,6-7H2,1H3,(H,18,19)/t8-,11+/m1/s1
InChIKeyBPHYEQQOJTYHNT-KCJUWKMLSA-N
MW281.74 g/mol
LogP1.57
Rot. Bonds2

About 6-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid

6-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid (PubChem CID 133116219) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 6-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid
PubChem CID133116219
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name6-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid
SMILESCN1CC[C@@H]2CN(c3ncc(C(=O)O)cc3Cl)C[C@@H]21
InChIInChI=1S/C13H16ClN3O2/c1-16-3-2-8-6-17(7-11(8)16)12-10(14)4-9(5-15-12)13(18)19/h4-5,8,11H,2-3,6-7H2,1H3,(H,18,19)/t8-,11+/m1/s1
InChIKeyBPHYEQQOJTYHNT-KCJUWKMLSA-N
XLogP1.57
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid with MolForge

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Related Compounds

6-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-chloropyridine-3-carboxylic acid
CID 138386904
5-chloro-6-(3,4-dimethylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 55216040
6-[(3R,4R)-3-carboxy-4-cyclopropylpyrrolidin-1-yl]-5-chloropyridine-3-carboxylic acid
CID 133118952
5-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylic acid;hydrochloride
CID 153354859
5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 72845638
5-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 43590552
5-chloro-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 162444888
5-chloro-6-(4-propylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 55049889
5-chloro-6-[3-(diethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 63537204
5-chloro-6-[4-(2-methoxyethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 162444949
5-amino-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxylic acid
CID 81448030
5-chloro-6-(2-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 43187330

Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid?
The IUPAC name of 6-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid (CID 133116219) is 6-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid is CN1CC[C@@H]2CN(c3ncc(C(=O)O)cc3Cl)C[C@@H]21.
What is the InChIKey of 6-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid?
The InChIKey is BPHYEQQOJTYHNT-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-16-3-2-8-6-17(7-11(8)16)12-10(14)4-9(5-15-12)13(18)19/h4-5,8,11H,2-3,6-7H2,1H3,(H,18,19)/t8-,11+/m1/s1.
What are the key properties of 6-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid?
6-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid has a molecular weight of 281.74 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid is sourced from PubChem (CID 133116219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).