2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2-(oxan-3-yl)acetic acid

C17H21F2NO5 — CID 120547967

IUPAC2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCc1cc(C(=O)NC(C(=O)O)C2CCCOC2)cc(C)c1OC(F)F
InChIInChI=1S/C17H21F2NO5/c1-9-6-12(7-10(2)14(9)25-17(18)19)15(21)20-13(16(22)23)11-4-3-5-24-8-11/h6-7,11,13,17H,3-5,8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyQHZUAKBYYOULNK-UHFFFAOYSA-N
MW357.35 g/mol
LogP2.51
Rot. Bonds6

About 2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2-(oxan-3-yl)acetic acid

2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120547967) has the molecular formula C17H21F2NO5 and a molecular weight of 357.35 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120547967
Molecular FormulaC17H21F2NO5
Molecular Weight357.35 g/mol
Exact Mass357.14
IUPAC Name2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCc1cc(C(=O)NC(C(=O)O)C2CCCOC2)cc(C)c1OC(F)F
InChIInChI=1S/C17H21F2NO5/c1-9-6-12(7-10(2)14(9)25-17(18)19)15(21)20-13(16(22)23)11-4-3-5-24-8-11/h6-7,11,13,17H,3-5,8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyQHZUAKBYYOULNK-UHFFFAOYSA-N
XLogP2.51
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547871
2-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548532
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547872
(2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129469945
2-[(5-chloro-2-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120690229
2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547637
(2R)-2-[[2-(2-methylpropyl)-6-oxo-1H-pyridine-4-carbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129468313
(2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129467866
(2S)-2-[(2-cyclobutyloxypyridine-4-carbonyl)amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129467997
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548221
2-[(6-methoxypyridine-3-carbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547837

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2-(oxan-3-yl)acetic acid (CID 120547967) is 2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2-(oxan-3-yl)acetic acid is Cc1cc(C(=O)NC(C(=O)O)C2CCCOC2)cc(C)c1OC(F)F.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is QHZUAKBYYOULNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO5/c1-9-6-12(7-10(2)14(9)25-17(18)19)15(21)20-13(16(22)23)11-4-3-5-24-8-11/h6-7,11,13,17H,3-5,8H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 357.35 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120547967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).