4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-dioxol-2-one

C22H23NO3 — CID 141238596

IUPAC4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-dioxol-2-one
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(-c3coc(=O)o3)cc2)cc1
InChIInChI=1S/C22H23NO3/c1-16-3-2-13-23(16)14-12-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-15-25-22(24)26-21/h4-11,15-16H,2-3,12-14H2,1H3/t16-/m1/s1
InChIKeyRMVHMDSHHSYSKI-MRXNPFEDSA-N
MW349.43 g/mol
LogP4.59
Rot. Bonds5

About 4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-dioxol-2-one

4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-dioxol-2-one (PubChem CID 141238596) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-dioxol-2-one
PubChem CID141238596
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-dioxol-2-one
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(-c3coc(=O)o3)cc2)cc1
InChIInChI=1S/C22H23NO3/c1-16-3-2-13-23(16)14-12-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-15-25-22(24)26-21/h4-11,15-16H,2-3,12-14H2,1H3/t16-/m1/s1
InChIKeyRMVHMDSHHSYSKI-MRXNPFEDSA-N
XLogP4.59
TPSA46.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-dioxol-2-one?
The IUPAC name of 4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-dioxol-2-one (CID 141238596) is 4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-dioxol-2-one.
What is the SMILES notation for 4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-dioxol-2-one?
The canonical SMILES for 4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-dioxol-2-one is C[C@@H]1CCCN1CCc1ccc(-c2ccc(-c3coc(=O)o3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-dioxol-2-one?
The InChIKey is RMVHMDSHHSYSKI-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23NO3/c1-16-3-2-13-23(16)14-12-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-15-25-22(24)26-21/h4-11,15-16H,2-3,12-14H2,1H3/t16-/m1/s1.
What are the key properties of 4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-dioxol-2-one?
4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-dioxol-2-one has a molecular weight of 349.43 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-dioxol-2-one is sourced from PubChem (CID 141238596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).