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

C11H16N2O4 — CID 129497923

IUPAC(2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]butanoic acid
SMILESCCC(C(=O)O)N1CC[C@H]2C(=O)NC(=O)[C@H]2C1
InChIInChI=1S/C11H16N2O4/c1-2-8(11(16)17)13-4-3-6-7(5-13)10(15)12-9(6)14/h6-8H,2-5H2,1H3,(H,16,17)(H,12,14,15)/t6-,7+,8?/m1/s1
InChIKeyQVSBKSLNLSNJTQ-KVARREAHSA-N
MW240.26 g/mol
LogP-0.56
Rot. Bonds3

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

(2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]butanoic acid (PubChem CID 129497923) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 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]butanoic 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]butanoic acid
PubChem CID129497923
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]butanoic acid
SMILESCCC(C(=O)O)N1CC[C@H]2C(=O)NC(=O)[C@H]2C1
InChIInChI=1S/C11H16N2O4/c1-2-8(11(16)17)13-4-3-6-7(5-13)10(15)12-9(6)14/h6-8H,2-5H2,1H3,(H,16,17)(H,12,14,15)/t6-,7+,8?/m1/s1
InChIKeyQVSBKSLNLSNJTQ-KVARREAHSA-N
XLogP-0.56
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]propanoic acid
CID 129498259
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid
CID 115314252
(2R)-2-[(3aR,6aR)-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]propanoic acid
CID 129321650
2-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 55039477
(2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid
CID 129413724
(2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 129494733
(2R)-2-[(3R,4S)-3-ethyl-4-hydroxypiperidin-1-yl]butanoic acid
CID 129445747
(2R)-2-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]butanoic acid
CID 129401528
2-(3,5-dioxopiperazin-1-yl)butanoic acid
CID 66085713
2-(3-methylpiperidin-1-yl)butanoic acid
CID 43235109

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]butanoic 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]butanoic acid (CID 129497923) is (2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]butanoic 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]butanoic 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]butanoic acid is CCC(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]butanoic acid?
The InChIKey is QVSBKSLNLSNJTQ-KVARREAHSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-2-8(11(16)17)13-4-3-6-7(5-13)10(15)12-9(6)14/h6-8H,2-5H2,1H3,(H,16,17)(H,12,14,15)/t6-,7+,8?/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]butanoic acid?
(2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]butanoic acid has a molecular weight of 240.26 g/mol, XLogP of -0.56, 3 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]butanoic acid is sourced from PubChem (CID 129497923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).