(2R,3S,4S,7S)-7-amino-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxonan-6-one

C17H24FNO3 — CID 118652459

IUPAC(2R,3S,4S,7S)-7-amino-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxonan-6-one
SMILESCC[C@H]1OCC[C@H](N)C(=O)O[C@@H](C)[C@@H]1Cc1ccc(F)cc1
InChIInChI=1S/C17H24FNO3/c1-3-16-14(10-12-4-6-13(18)7-5-12)11(2)22-17(20)15(19)8-9-21-16/h4-7,11,14-16H,3,8-10,19H2,1-2H3/t11-,14-,15-,16+/m0/s1
InChIKeyPALNARXQJNFWTB-VCOSZWKGSA-N
MW309.38 g/mol
LogP2.44
Rot. Bonds3

About (2R,3S,4S,7S)-7-amino-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxonan-6-one

(2R,3S,4S,7S)-7-amino-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxonan-6-one (PubChem CID 118652459) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is (2R,3S,4S,7S)-7-amino-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxonan-6-one.

Molecular Properties

Compound Name(2R,3S,4S,7S)-7-amino-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxonan-6-one
PubChem CID118652459
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name(2R,3S,4S,7S)-7-amino-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxonan-6-one
SMILESCC[C@H]1OCC[C@H](N)C(=O)O[C@@H](C)[C@@H]1Cc1ccc(F)cc1
InChIInChI=1S/C17H24FNO3/c1-3-16-14(10-12-4-6-13(18)7-5-12)11(2)22-17(20)15(19)8-9-21-16/h4-7,11,14-16H,3,8-10,19H2,1-2H3/t11-,14-,15-,16+/m0/s1
InChIKeyPALNARXQJNFWTB-VCOSZWKGSA-N
XLogP2.44
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3S,4S,7S)-7-amino-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxonan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,7S)-7-amino-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxonan-6-one?
The IUPAC name of (2R,3S,4S,7S)-7-amino-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxonan-6-one (CID 118652459) is (2R,3S,4S,7S)-7-amino-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxonan-6-one.
What is the SMILES notation for (2R,3S,4S,7S)-7-amino-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxonan-6-one?
The canonical SMILES for (2R,3S,4S,7S)-7-amino-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxonan-6-one is CC[C@H]1OCC[C@H](N)C(=O)O[C@@H](C)[C@@H]1Cc1ccc(F)cc1.
What is the InChIKey of (2R,3S,4S,7S)-7-amino-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxonan-6-one?
The InChIKey is PALNARXQJNFWTB-VCOSZWKGSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-3-16-14(10-12-4-6-13(18)7-5-12)11(2)22-17(20)15(19)8-9-21-16/h4-7,11,14-16H,3,8-10,19H2,1-2H3/t11-,14-,15-,16+/m0/s1.
What are the key properties of (2R,3S,4S,7S)-7-amino-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxonan-6-one?
(2R,3S,4S,7S)-7-amino-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxonan-6-one has a molecular weight of 309.38 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,7S)-7-amino-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxonan-6-one is sourced from PubChem (CID 118652459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).