(3aR,6aR)-5-(3-chloro-2-methylbenzoyl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H21ClN2O3 — CID 72856751

IUPAC(3aR,6aR)-5-(3-chloro-2-methylbenzoyl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@@H]2CN(C(=O)c3cccc(Cl)c3C)C[C@]2(C(=O)O)C1
InChIInChI=1S/C18H21ClN2O3/c1-3-7-20-8-13-9-21(11-18(13,10-20)17(23)24)16(22)14-5-4-6-15(19)12(14)2/h3-6,13H,1,7-11H2,2H3,(H,23,24)/t13-,18-/m1/s1
InChIKeyBTZKZUXCKNMPCS-FZKQIMNGSA-N
MW348.83 g/mol
LogP2.29
Rot. Bonds4

About (3aR,6aR)-5-(3-chloro-2-methylbenzoyl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-(3-chloro-2-methylbenzoyl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72856751) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is (3aR,6aR)-5-(3-chloro-2-methylbenzoyl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(3-chloro-2-methylbenzoyl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72856751
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name(3aR,6aR)-5-(3-chloro-2-methylbenzoyl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@@H]2CN(C(=O)c3cccc(Cl)c3C)C[C@]2(C(=O)O)C1
InChIInChI=1S/C18H21ClN2O3/c1-3-7-20-8-13-9-21(11-18(13,10-20)17(23)24)16(22)14-5-4-6-15(19)12(14)2/h3-6,13H,1,7-11H2,2H3,(H,23,24)/t13-,18-/m1/s1
InChIKeyBTZKZUXCKNMPCS-FZKQIMNGSA-N
XLogP2.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(3-chloro-2-methylbenzoyl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(3-chloro-2-methylbenzoyl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72856751) is (3aR,6aR)-5-(3-chloro-2-methylbenzoyl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(3-chloro-2-methylbenzoyl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(3-chloro-2-methylbenzoyl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is C=CCN1C[C@@H]2CN(C(=O)c3cccc(Cl)c3C)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-(3-chloro-2-methylbenzoyl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is BTZKZUXCKNMPCS-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-3-7-20-8-13-9-21(11-18(13,10-20)17(23)24)16(22)14-5-4-6-15(19)12(14)2/h3-6,13H,1,7-11H2,2H3,(H,23,24)/t13-,18-/m1/s1.
What are the key properties of (3aR,6aR)-5-(3-chloro-2-methylbenzoyl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(3-chloro-2-methylbenzoyl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 348.83 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(3-chloro-2-methylbenzoyl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72856751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).