(3aS,7aR)-5-(3-chloropropanoyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione

C10H13ClN2O3 — CID 129496124

IUPAC(3aS,7aR)-5-(3-chloropropanoyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
SMILESO=C1NC(=O)[C@@H]2CN(C(=O)CCCl)CC[C@@H]12
InChIInChI=1S/C10H13ClN2O3/c11-3-1-8(14)13-4-2-6-7(5-13)10(16)12-9(6)15/h6-7H,1-5H2,(H,12,15,16)/t6-,7-/m1/s1
InChIKeyGDIKUNCOGAIPSD-RNFRBKRXSA-N
MW244.68 g/mol
LogP-0.26
Rot. Bonds2

About (3aS,7aR)-5-(3-chloropropanoyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione

(3aS,7aR)-5-(3-chloropropanoyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione (PubChem CID 129496124) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is (3aS,7aR)-5-(3-chloropropanoyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-5-(3-chloropropanoyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
PubChem CID129496124
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name(3aS,7aR)-5-(3-chloropropanoyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
SMILESO=C1NC(=O)[C@@H]2CN(C(=O)CCCl)CC[C@@H]12
InChIInChI=1S/C10H13ClN2O3/c11-3-1-8(14)13-4-2-6-7(5-13)10(16)12-9(6)15/h6-7H,1-5H2,(H,12,15,16)/t6-,7-/m1/s1
InChIKeyGDIKUNCOGAIPSD-RNFRBKRXSA-N
XLogP-0.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-5-(3-chloropropanoyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one
CID 129380940
5-[(2S)-2-aminopropanoyl]-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
CID 155905722
3-chloro-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 112624806
2-(3-chloropropanoyl)-5-ethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 121202406
(3aS,7aR)-5-(2-chloroacetyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
CID 129495596
3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one
CID 121203024
(3aR,7aR)-5-amino-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
CID 129495641
3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one
CID 102956855
3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 40560802
1-(3-chloropropanoyl)piperidine-3-carboxamide
CID 16785427
3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]propan-1-one
CID 90639063
3-chloro-1-(4-methoxypiperidin-1-yl)propan-1-one
CID 43373029

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-(3-chloropropanoyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione?
The IUPAC name of (3aS,7aR)-5-(3-chloropropanoyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione (CID 129496124) is (3aS,7aR)-5-(3-chloropropanoyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione.
What is the SMILES notation for (3aS,7aR)-5-(3-chloropropanoyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione?
The canonical SMILES for (3aS,7aR)-5-(3-chloropropanoyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione is O=C1NC(=O)[C@@H]2CN(C(=O)CCCl)CC[C@@H]12.
What is the InChIKey of (3aS,7aR)-5-(3-chloropropanoyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione?
The InChIKey is GDIKUNCOGAIPSD-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H13ClN2O3/c11-3-1-8(14)13-4-2-6-7(5-13)10(16)12-9(6)15/h6-7H,1-5H2,(H,12,15,16)/t6-,7-/m1/s1.
What are the key properties of (3aS,7aR)-5-(3-chloropropanoyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione?
(3aS,7aR)-5-(3-chloropropanoyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione has a molecular weight of 244.68 g/mol, XLogP of -0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-(3-chloropropanoyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione is sourced from PubChem (CID 129496124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).