(6aS)-4-(3-chlorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole

C13H16ClNO2 — CID 70931112

IUPAC(6aS)-4-(3-chlorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)OC2C(c3cccc(Cl)c3)NC[C@@H]2O1
InChIInChI=1S/C13H16ClNO2/c1-13(2)16-10-7-15-11(12(10)17-13)8-4-3-5-9(14)6-8/h3-6,10-12,15H,7H2,1-2H3/t10-,11?,12?/m0/s1
InChIKeyASBRJGMNELWSDP-UNXYVOJBSA-N
MW253.73 g/mol
LogP2.50
Rot. Bonds1

About (6aS)-4-(3-chlorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole

(6aS)-4-(3-chlorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 70931112) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (6aS)-4-(3-chlorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(6aS)-4-(3-chlorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID70931112
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(6aS)-4-(3-chlorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)OC2C(c3cccc(Cl)c3)NC[C@@H]2O1
InChIInChI=1S/C13H16ClNO2/c1-13(2)16-10-7-15-11(12(10)17-13)8-4-3-5-9(14)6-8/h3-6,10-12,15H,7H2,1-2H3/t10-,11?,12?/m0/s1
InChIKeyASBRJGMNELWSDP-UNXYVOJBSA-N
XLogP2.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aS)-4-(3-chlorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (6aS)-4-(3-chlorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole (CID 70931112) is (6aS)-4-(3-chlorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (6aS)-4-(3-chlorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (6aS)-4-(3-chlorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole is CC1(C)OC2C(c3cccc(Cl)c3)NC[C@@H]2O1.
What is the InChIKey of (6aS)-4-(3-chlorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is ASBRJGMNELWSDP-UNXYVOJBSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-13(2)16-10-7-15-11(12(10)17-13)8-4-3-5-9(14)6-8/h3-6,10-12,15H,7H2,1-2H3/t10-,11?,12?/m0/s1.
What are the key properties of (6aS)-4-(3-chlorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
(6aS)-4-(3-chlorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 253.73 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-4-(3-chlorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 70931112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).