(3aS,7aR)-5-(2-chloroacetyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione

C10H13ClN2O3 — CID 129495596

IUPAC(3aS,7aR)-5-(2-chloroacetyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
SMILESCN1C(=O)[C@@H]2CCN(C(=O)CCl)C[C@H]2C1=O
InChIInChI=1S/C10H13ClN2O3/c1-12-9(15)6-2-3-13(8(14)4-11)5-7(6)10(12)16/h6-7H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyHJARPLLPKSDVDM-RNFRBKRXSA-N
MW244.68 g/mol
LogP-0.31
Rot. Bonds1

About (3aS,7aR)-5-(2-chloroacetyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione

(3aS,7aR)-5-(2-chloroacetyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione (PubChem CID 129495596) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is (3aS,7aR)-5-(2-chloroacetyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-5-(2-chloroacetyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
PubChem CID129495596
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name(3aS,7aR)-5-(2-chloroacetyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
SMILESCN1C(=O)[C@@H]2CCN(C(=O)CCl)C[C@H]2C1=O
InChIInChI=1S/C10H13ClN2O3/c1-12-9(15)6-2-3-13(8(14)4-11)5-7(6)10(12)16/h6-7H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyHJARPLLPKSDVDM-RNFRBKRXSA-N
XLogP-0.31
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-aminoacetyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
CID 121202115
(3aS,7aR)-5-(3-chloropropanoyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
CID 129496124
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CID 14331
2-chloro-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone
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N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylacetamide
CID 66567496
(3S)-1-(2-chloroacetyl)pyrrolidine-3-carbonitrile
CID 90446893
(3aS,6aS)-5-[(2S)-2-aminopropanoyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129499770
N-[1-(2-chloroacetyl)pyrrolidin-3-yl]propanamide
CID 154848050
2-chloro-1-[3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
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2-chloro-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 58168404

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-(2-chloroacetyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione?
The IUPAC name of (3aS,7aR)-5-(2-chloroacetyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione (CID 129495596) is (3aS,7aR)-5-(2-chloroacetyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione.
What is the SMILES notation for (3aS,7aR)-5-(2-chloroacetyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione?
The canonical SMILES for (3aS,7aR)-5-(2-chloroacetyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione is CN1C(=O)[C@@H]2CCN(C(=O)CCl)C[C@H]2C1=O.
What is the InChIKey of (3aS,7aR)-5-(2-chloroacetyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione?
The InChIKey is HJARPLLPKSDVDM-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H13ClN2O3/c1-12-9(15)6-2-3-13(8(14)4-11)5-7(6)10(12)16/h6-7H,2-5H2,1H3/t6-,7-/m1/s1.
What are the key properties of (3aS,7aR)-5-(2-chloroacetyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione?
(3aS,7aR)-5-(2-chloroacetyl)-2-methyl-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 -0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-(2-chloroacetyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione is sourced from PubChem (CID 129495596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).