(3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid

C12H13F2NO4 — CID 9454173

IUPAC(3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H13F2NO4/c1-7(6-10(16)17)15-11(18)8-2-4-9(5-3-8)19-12(13)14/h2-5,7,12H,6H2,1H3,(H,15,18)(H,16,17)/t7-/m1/s1
InChIKeyTUFGFCRCPPCODO-SSDOTTSWSA-N
MW273.23 g/mol
LogP1.88
Rot. Bonds6

About (3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid

(3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid (PubChem CID 9454173) has the molecular formula C12H13F2NO4 and a molecular weight of 273.23 g/mol. Its IUPAC name is (3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid
PubChem CID9454173
Molecular FormulaC12H13F2NO4
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Name(3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H13F2NO4/c1-7(6-10(16)17)15-11(18)8-2-4-9(5-3-8)19-12(13)14/h2-5,7,12H,6H2,1H3,(H,15,18)(H,16,17)/t7-/m1/s1
InChIKeyTUFGFCRCPPCODO-SSDOTTSWSA-N
XLogP1.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-chloropentan-2-yl)-4-(difluoromethoxy)benzamide
CID 114305939
3-[(4-fluorobenzoyl)amino]butanoic acid
CID 43240591
3-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]amino]butanoic acid
CID 119221199
3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid
CID 119221139
3-[(4-iodobenzoyl)amino]butanoic acid
CID 43240598
3-[(4-tert-butylbenzoyl)amino]butanoic acid
CID 18370033
4-(difluoromethoxy)-N-(1-pyrazin-2-ylpropan-2-yl)benzamide
CID 90653962
N-[(2S)-butan-2-yl]-4-propan-2-yloxybenzamide
CID 40772005
N-[(1R)-1-(4-bromophenyl)ethyl]-4-(difluoromethoxy)benzamide
CID 7948910
4-(difluoromethoxy)-N-[1-(2-methylphenyl)ethyl]benzamide
CID 112762317
N-(1-amino-3-methoxypropan-2-yl)-4-(difluoromethoxy)benzamide
CID 106180246
N-[1-(1-adamantyl)ethyl]-4-(difluoromethoxy)benzamide
CID 5162241

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid?
The IUPAC name of (3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid (CID 9454173) is (3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid?
The canonical SMILES for (3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid is C[C@H](CC(=O)O)NC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of (3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid?
The InChIKey is TUFGFCRCPPCODO-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13F2NO4/c1-7(6-10(16)17)15-11(18)8-2-4-9(5-3-8)19-12(13)14/h2-5,7,12H,6H2,1H3,(H,15,18)(H,16,17)/t7-/m1/s1.
What are the key properties of (3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid?
(3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid has a molecular weight of 273.23 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid is sourced from PubChem (CID 9454173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).