2-[(2-methoxybenzoyl)amino]butanoic acid;5-oxabicyclo[2.1.1]hexane

C17H23NO5 — CID 70081633

IUPAC2-[(2-methoxybenzoyl)amino]butanoic acid;5-oxabicyclo[2.1.1]hexane
SMILESC1CC2CC1O2.CCC(NC(=O)c1ccccc1OC)C(=O)O
InChIInChI=1S/C12H15NO4.C5H8O/c1-3-9(12(15)16)13-11(14)8-6-4-5-7-10(8)17-2;1-2-5-3-4(1)6-5/h4-7,9H,3H2,1-2H3,(H,13,14)(H,15,16);4-5H,1-3H2
InChIKeyYCKUNPUSJUYKJX-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.23
Rot. Bonds5

About 2-[(2-methoxybenzoyl)amino]butanoic acid;5-oxabicyclo[2.1.1]hexane

2-[(2-methoxybenzoyl)amino]butanoic acid;5-oxabicyclo[2.1.1]hexane (PubChem CID 70081633) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-[(2-methoxybenzoyl)amino]butanoic acid;5-oxabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name2-[(2-methoxybenzoyl)amino]butanoic acid;5-oxabicyclo[2.1.1]hexane
PubChem CID70081633
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name2-[(2-methoxybenzoyl)amino]butanoic acid;5-oxabicyclo[2.1.1]hexane
SMILESC1CC2CC1O2.CCC(NC(=O)c1ccccc1OC)C(=O)O
InChIInChI=1S/C12H15NO4.C5H8O/c1-3-9(12(15)16)13-11(14)8-6-4-5-7-10(8)17-2;1-2-5-3-4(1)6-5/h4-7,9H,3H2,1-2H3,(H,13,14)(H,15,16);4-5H,1-3H2
InChIKeyYCKUNPUSJUYKJX-UHFFFAOYSA-N
XLogP2.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 42255886
(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]butanoic acid
CID 129414819
(2-methoxyphenyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171944243
N-butan-2-yl-2-methoxybenzamide
CID 3117660
2-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43387212
2-[(2,5-dimethoxybenzoyl)amino]butanoic acid
CID 43387399
(2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanoic acid
CID 170211559
(2R)-2-[[2-(2-methoxyphenyl)benzoyl]amino]-4-methylpentanoic acid
CID 167810272
N-(1-aminobutan-2-yl)-2-methoxybenzamide
CID 63753352
N-(2-amino-1-cyclopropylethyl)-2-methoxybenzamide
CID 65188794
(3R)-3-[(2-methoxybenzoyl)amino]butanoic acid
CID 93262749
2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]butanoic acid
CID 119224012

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxybenzoyl)amino]butanoic acid;5-oxabicyclo[2.1.1]hexane?
The IUPAC name of 2-[(2-methoxybenzoyl)amino]butanoic acid;5-oxabicyclo[2.1.1]hexane (CID 70081633) is 2-[(2-methoxybenzoyl)amino]butanoic acid;5-oxabicyclo[2.1.1]hexane.
What is the SMILES notation for 2-[(2-methoxybenzoyl)amino]butanoic acid;5-oxabicyclo[2.1.1]hexane?
The canonical SMILES for 2-[(2-methoxybenzoyl)amino]butanoic acid;5-oxabicyclo[2.1.1]hexane is C1CC2CC1O2.CCC(NC(=O)c1ccccc1OC)C(=O)O.
What is the InChIKey of 2-[(2-methoxybenzoyl)amino]butanoic acid;5-oxabicyclo[2.1.1]hexane?
The InChIKey is YCKUNPUSJUYKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4.C5H8O/c1-3-9(12(15)16)13-11(14)8-6-4-5-7-10(8)17-2;1-2-5-3-4(1)6-5/h4-7,9H,3H2,1-2H3,(H,13,14)(H,15,16);4-5H,1-3H2.
What are the key properties of 2-[(2-methoxybenzoyl)amino]butanoic acid;5-oxabicyclo[2.1.1]hexane?
2-[(2-methoxybenzoyl)amino]butanoic acid;5-oxabicyclo[2.1.1]hexane has a molecular weight of 321.37 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxybenzoyl)amino]butanoic acid;5-oxabicyclo[2.1.1]hexane is sourced from PubChem (CID 70081633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).