1-[[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid

C14H21FN2O3 — CID 167108444

IUPAC1-[[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCN1CC[C@]2(F)C(=O)N(CC3(C(=O)O)CCC3)C[C@@H]2C1
InChIInChI=1S/C14H21FN2O3/c1-16-6-5-14(15)10(7-16)8-17(11(14)18)9-13(12(19)20)3-2-4-13/h10H,2-9H2,1H3,(H,19,20)/t10-,14+/m0/s1
InChIKeyAPEKTQQNCQAARE-IINYFYTJSA-N
MW284.33 g/mol
LogP0.74
Rot. Bonds3

About 1-[[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid

1-[[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 167108444) has the molecular formula C14H21FN2O3 and a molecular weight of 284.33 g/mol. Its IUPAC name is 1-[[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID167108444
Molecular FormulaC14H21FN2O3
Molecular Weight284.33 g/mol
Exact Mass284.15
IUPAC Name1-[[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCN1CC[C@]2(F)C(=O)N(CC3(C(=O)O)CCC3)C[C@@H]2C1
InChIInChI=1S/C14H21FN2O3/c1-16-6-5-14(15)10(7-16)8-17(11(14)18)9-13(12(19)20)3-2-4-13/h10H,2-9H2,1H3,(H,19,20)/t10-,14+/m0/s1
InChIKeyAPEKTQQNCQAARE-IINYFYTJSA-N
XLogP0.74
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid (CID 167108444) is 1-[[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid is CN1CC[C@]2(F)C(=O)N(CC3(C(=O)O)CCC3)C[C@@H]2C1.
What is the InChIKey of 1-[[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is APEKTQQNCQAARE-IINYFYTJSA-N. The full InChI is InChI=1S/C14H21FN2O3/c1-16-6-5-14(15)10(7-16)8-17(11(14)18)9-13(12(19)20)3-2-4-13/h10H,2-9H2,1H3,(H,19,20)/t10-,14+/m0/s1.
What are the key properties of 1-[[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 284.33 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167108444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).