1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one

C18H21F3N2O3 — CID 19387153

IUPAC1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one
SMILESCONCC1=C(N2CCCC2=O)c2cc(C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C18H21F3N2O3/c1-17(2)13(10-22-25-3)16(23-8-4-5-15(23)24)12-9-11(18(19,20)21)6-7-14(12)26-17/h6-7,9,22H,4-5,8,10H2,1-3H3
InChIKeyGWUMRNRASGWQEJ-UHFFFAOYSA-N
MW370.37 g/mol
LogP3.36
Rot. Bonds4

About 1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one

1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one (PubChem CID 19387153) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is 1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one
PubChem CID19387153
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Name1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one
SMILESCONCC1=C(N2CCCC2=O)c2cc(C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C18H21F3N2O3/c1-17(2)13(10-22-25-3)16(23-8-4-5-15(23)24)12-9-11(18(19,20)21)6-7-14(12)26-17/h6-7,9,22H,4-5,8,10H2,1-3H3
InChIKeyGWUMRNRASGWQEJ-UHFFFAOYSA-N
XLogP3.36
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one (CID 19387153) is 1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one is CONCC1=C(N2CCCC2=O)c2cc(C(F)(F)F)ccc2OC1(C)C.
What is the InChIKey of 1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one?
The InChIKey is GWUMRNRASGWQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-17(2)13(10-22-25-3)16(23-8-4-5-15(23)24)12-9-11(18(19,20)21)6-7-14(12)26-17/h6-7,9,22H,4-5,8,10H2,1-3H3.
What are the key properties of 1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one?
1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one has a molecular weight of 370.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 19387153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).