(3R)-3-[(N,4-dimethylanilino)methyl]oxolan-2-one

C13H17NO2 — CID 155933344

IUPAC(3R)-3-[(N,4-dimethylanilino)methyl]oxolan-2-one
SMILESCc1ccc(N(C)C[C@H]2CCOC2=O)cc1
InChIInChI=1S/C13H17NO2/c1-10-3-5-12(6-4-10)14(2)9-11-7-8-16-13(11)15/h3-6,11H,7-9H2,1-2H3/t11-/m1/s1
InChIKeyBSAUZRGZVRHYDG-LLVKDONJSA-N
MW219.28 g/mol
LogP1.99
Rot. Bonds3

About (3R)-3-[(N,4-dimethylanilino)methyl]oxolan-2-one

(3R)-3-[(N,4-dimethylanilino)methyl]oxolan-2-one (PubChem CID 155933344) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (3R)-3-[(N,4-dimethylanilino)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[(N,4-dimethylanilino)methyl]oxolan-2-one
PubChem CID155933344
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(3R)-3-[(N,4-dimethylanilino)methyl]oxolan-2-one
SMILESCc1ccc(N(C)C[C@H]2CCOC2=O)cc1
InChIInChI=1S/C13H17NO2/c1-10-3-5-12(6-4-10)14(2)9-11-7-8-16-13(11)15/h3-6,11H,7-9H2,1-2H3/t11-/m1/s1
InChIKeyBSAUZRGZVRHYDG-LLVKDONJSA-N
XLogP1.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(N,4-dimethylanilino)methyl]oxolan-2-one?
The IUPAC name of (3R)-3-[(N,4-dimethylanilino)methyl]oxolan-2-one (CID 155933344) is (3R)-3-[(N,4-dimethylanilino)methyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-[(N,4-dimethylanilino)methyl]oxolan-2-one?
The canonical SMILES for (3R)-3-[(N,4-dimethylanilino)methyl]oxolan-2-one is Cc1ccc(N(C)C[C@H]2CCOC2=O)cc1.
What is the InChIKey of (3R)-3-[(N,4-dimethylanilino)methyl]oxolan-2-one?
The InChIKey is BSAUZRGZVRHYDG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10-3-5-12(6-4-10)14(2)9-11-7-8-16-13(11)15/h3-6,11H,7-9H2,1-2H3/t11-/m1/s1.
What are the key properties of (3R)-3-[(N,4-dimethylanilino)methyl]oxolan-2-one?
(3R)-3-[(N,4-dimethylanilino)methyl]oxolan-2-one has a molecular weight of 219.28 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(N,4-dimethylanilino)methyl]oxolan-2-one is sourced from PubChem (CID 155933344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).