(2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]propanoic acid

C10H14N2O4 — CID 129498259

IUPAC(2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]propanoic acid
SMILESC[C@H](C(=O)O)N1CC[C@H]2C(=O)NC(=O)[C@H]2C1
InChIInChI=1S/C10H14N2O4/c1-5(10(15)16)12-3-2-6-7(4-12)9(14)11-8(6)13/h5-7H,2-4H2,1H3,(H,15,16)(H,11,13,14)/t5-,6-,7+/m1/s1
InChIKeySYPFSODYNFLURR-QYNIQEEDSA-N
MW226.23 g/mol
LogP-0.95
Rot. Bonds2

About (2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]propanoic acid

(2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]propanoic acid (PubChem CID 129498259) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is (2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]propanoic acid
PubChem CID129498259
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name(2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]propanoic acid
SMILESC[C@H](C(=O)O)N1CC[C@H]2C(=O)NC(=O)[C@H]2C1
InChIInChI=1S/C10H14N2O4/c1-5(10(15)16)12-3-2-6-7(4-12)9(14)11-8(6)13/h5-7H,2-4H2,1H3,(H,15,16)(H,11,13,14)/t5-,6-,7+/m1/s1
InChIKeySYPFSODYNFLURR-QYNIQEEDSA-N
XLogP-0.95
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]propanoic acid with MolForge

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Related Compounds

(2R)-2-[(3aR,6aR)-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]propanoic acid
CID 129321650
(2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]butanoic acid
CID 129497923
(2R)-2-[(3aS,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]butanoic acid
CID 129497922
(2R)-2-[(3aR,7aS)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]butanoic acid
CID 129497920
(2S)-2-[(3S,4S)-3-ethyl-4-phenylpiperidin-1-yl]propanoic acid
CID 124683616
(2R)-2-[(3aS,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propanoic acid
CID 129494398
2-(3-methoxypyrrolidin-1-yl)propanoic acid
CID 103535131
2-(3-methyl-4-oxopiperidin-1-yl)propanoic acid
CID 114500310
(3aR,7aR)-5-amino-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
CID 129495641
(2S)-2-[(3S)-3-methylpiperidin-1-yl]propanoic acid
CID 42307253
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoic acid
CID 7007237
(2S)-2-[(3S)-3-amino-2-oxoazetidin-1-yl]propanoic acid
CID 11435079

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]propanoic acid?
The IUPAC name of (2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]propanoic acid (CID 129498259) is (2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]propanoic acid is C[C@H](C(=O)O)N1CC[C@H]2C(=O)NC(=O)[C@H]2C1.
What is the InChIKey of (2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]propanoic acid?
The InChIKey is SYPFSODYNFLURR-QYNIQEEDSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-5(10(15)16)12-3-2-6-7(4-12)9(14)11-8(6)13/h5-7H,2-4H2,1H3,(H,15,16)(H,11,13,14)/t5-,6-,7+/m1/s1.
What are the key properties of (2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]propanoic acid?
(2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]propanoic acid has a molecular weight of 226.23 g/mol, XLogP of -0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 129498259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).