N-[(2S)-1-(3-fluoro-4-methoxyanilino)-1-oxopropan-2-yl]oxane-4-carboxamide

C16H21FN2O4 — CID 95175589

IUPACN-[(2S)-1-(3-fluoro-4-methoxyanilino)-1-oxopropan-2-yl]oxane-4-carboxamide
SMILESCOc1ccc(NC(=O)[C@H](C)NC(=O)C2CCOCC2)cc1F
InChIInChI=1S/C16H21FN2O4/c1-10(18-16(21)11-5-7-23-8-6-11)15(20)19-12-3-4-14(22-2)13(17)9-12/h3-4,9-11H,5-8H2,1-2H3,(H,18,21)(H,19,20)/t10-/m0/s1
InChIKeyPVBMRRBEYSELAY-JTQLQIEISA-N
MW324.35 g/mol
LogP1.70
Rot. Bonds5

About N-[(2S)-1-(3-fluoro-4-methoxyanilino)-1-oxopropan-2-yl]oxane-4-carboxamide

N-[(2S)-1-(3-fluoro-4-methoxyanilino)-1-oxopropan-2-yl]oxane-4-carboxamide (PubChem CID 95175589) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is N-[(2S)-1-(3-fluoro-4-methoxyanilino)-1-oxopropan-2-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-fluoro-4-methoxyanilino)-1-oxopropan-2-yl]oxane-4-carboxamide
PubChem CID95175589
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC NameN-[(2S)-1-(3-fluoro-4-methoxyanilino)-1-oxopropan-2-yl]oxane-4-carboxamide
SMILESCOc1ccc(NC(=O)[C@H](C)NC(=O)C2CCOCC2)cc1F
InChIInChI=1S/C16H21FN2O4/c1-10(18-16(21)11-5-7-23-8-6-11)15(20)19-12-3-4-14(22-2)13(17)9-12/h3-4,9-11H,5-8H2,1-2H3,(H,18,21)(H,19,20)/t10-/m0/s1
InChIKeyPVBMRRBEYSELAY-JTQLQIEISA-N
XLogP1.70
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(3-chloro-4-cyclopentyloxyanilino)-1-oxopropan-2-yl]oxane-4-carboxamide
CID 95175612
N-(3-chloro-4-methoxyphenyl)oxane-4-carboxamide
CID 31963649
N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-1-oxopropan-2-yl]cyclopentanecarboxamide
CID 47055132
N-(3,4-difluorophenyl)oxane-4-carboxamide
CID 31963323
4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid
CID 115164433
N-[1-oxo-1-[4-(pyrrolidin-1-ylmethyl)anilino]propan-2-yl]oxane-4-carboxamide
CID 75462890
ethyl N-methyl-N-[4-[2-(oxane-4-carbonylamino)propanoylamino]phenyl]carbamate
CID 75462855
N-(3-fluoro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanamide
CID 79196660
N-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 55151531
2-(3-fluoro-4-methoxyanilino)-1-morpholin-4-ylpropan-1-one
CID 43380769
3-(ethylamino)-N-(3-fluoro-4-methoxyphenyl)-2-methylpropanamide
CID 55122876
4-amino-N-(3-fluoro-4-methoxyphenyl)-2-methylbutanamide
CID 80542482

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-fluoro-4-methoxyanilino)-1-oxopropan-2-yl]oxane-4-carboxamide?
The IUPAC name of N-[(2S)-1-(3-fluoro-4-methoxyanilino)-1-oxopropan-2-yl]oxane-4-carboxamide (CID 95175589) is N-[(2S)-1-(3-fluoro-4-methoxyanilino)-1-oxopropan-2-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-(3-fluoro-4-methoxyanilino)-1-oxopropan-2-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(2S)-1-(3-fluoro-4-methoxyanilino)-1-oxopropan-2-yl]oxane-4-carboxamide is COc1ccc(NC(=O)[C@H](C)NC(=O)C2CCOCC2)cc1F.
What is the InChIKey of N-[(2S)-1-(3-fluoro-4-methoxyanilino)-1-oxopropan-2-yl]oxane-4-carboxamide?
The InChIKey is PVBMRRBEYSELAY-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-10(18-16(21)11-5-7-23-8-6-11)15(20)19-12-3-4-14(22-2)13(17)9-12/h3-4,9-11H,5-8H2,1-2H3,(H,18,21)(H,19,20)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-(3-fluoro-4-methoxyanilino)-1-oxopropan-2-yl]oxane-4-carboxamide?
N-[(2S)-1-(3-fluoro-4-methoxyanilino)-1-oxopropan-2-yl]oxane-4-carboxamide has a molecular weight of 324.35 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-fluoro-4-methoxyanilino)-1-oxopropan-2-yl]oxane-4-carboxamide is sourced from PubChem (CID 95175589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).