cis-(1S,3R)-3-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H22N2O4 — CID 122066963

IUPACcis-(1S,3R)-3-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN1C[C@@H]2[C@@H](CCCN2C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)C1=O
InChIInChI=1S/C15H22N2O4/c1-15(2)10(11(15)14(20)21)13(19)17-6-4-5-8-9(17)7-16(3)12(8)18/h8-11H,4-7H2,1-3H3,(H,20,21)/t8-,9-,10+,11-/m1/s1
InChIKeyHTJXHRDZWYEYGG-CHWFTXMASA-N
MW294.35 g/mol
LogP0.42
Rot. Bonds2

About cis-(1S,3R)-3-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066963) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066963
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namecis-(1S,3R)-3-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN1C[C@@H]2[C@@H](CCCN2C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)C1=O
InChIInChI=1S/C15H22N2O4/c1-15(2)10(11(15)14(20)21)13(19)17-6-4-5-8-9(17)7-16(3)12(8)18/h8-11H,4-7H2,1-3H3,(H,20,21)/t8-,9-,10+,11-/m1/s1
InChIKeyHTJXHRDZWYEYGG-CHWFTXMASA-N
XLogP0.42
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066963) is cis-(1S,3R)-3-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CN1C[C@@H]2[C@@H](CCCN2C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)C1=O.
What is the InChIKey of cis-(1S,3R)-3-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is HTJXHRDZWYEYGG-CHWFTXMASA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2)10(11(15)14(20)21)13(19)17-6-4-5-8-9(17)7-16(3)12(8)18/h8-11H,4-7H2,1-3H3,(H,20,21)/t8-,9-,10+,11-/m1/s1.
What are the key properties of cis-(1S,3R)-3-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).