(2S,3S)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide

C17H24FN3O3 — CID 97457578

IUPAC(2S,3S)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
SMILESCN(C)CCCNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H24FN3O3/c1-20(2)10-4-9-19-17(23)16-15(21(3)14(22)11-24-16)12-5-7-13(18)8-6-12/h5-8,15-16H,4,9-11H2,1-3H3,(H,19,23)/t15-,16-/m0/s1
InChIKeyADMMJPVHXWNYFS-HOTGVXAUSA-N
MW337.40 g/mol
LogP0.79
Rot. Bonds6

About (2S,3S)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide

(2S,3S)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide (PubChem CID 97457578) has the molecular formula C17H24FN3O3 and a molecular weight of 337.40 g/mol. Its IUPAC name is (2S,3S)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
PubChem CID97457578
Molecular FormulaC17H24FN3O3
Molecular Weight337.40 g/mol
Exact Mass337.18
IUPAC Name(2S,3S)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
SMILESCN(C)CCCNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H24FN3O3/c1-20(2)10-4-9-19-17(23)16-15(21(3)14(22)11-24-16)12-5-7-13(18)8-6-12/h5-8,15-16H,4,9-11H2,1-3H3,(H,19,23)/t15-,16-/m0/s1
InChIKeyADMMJPVHXWNYFS-HOTGVXAUSA-N
XLogP0.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide?
The IUPAC name of (2S,3S)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide (CID 97457578) is (2S,3S)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide is CN(C)CCCNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (2S,3S)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide?
The InChIKey is ADMMJPVHXWNYFS-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H24FN3O3/c1-20(2)10-4-9-19-17(23)16-15(21(3)14(22)11-24-16)12-5-7-13(18)8-6-12/h5-8,15-16H,4,9-11H2,1-3H3,(H,19,23)/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide?
(2S,3S)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide has a molecular weight of 337.40 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide is sourced from PubChem (CID 97457578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).