2-[2-[methyl-(5-methyloxolane-2-carbonyl)amino]ethyl]benzoic acid

C16H21NO4 — CID 104547047

IUPAC2-[2-[methyl-(5-methyloxolane-2-carbonyl)amino]ethyl]benzoic acid
SMILESCC1CCC(C(=O)N(C)CCc2ccccc2C(=O)O)O1
InChIInChI=1S/C16H21NO4/c1-11-7-8-14(21-11)15(18)17(2)10-9-12-5-3-4-6-13(12)16(19)20/h3-6,11,14H,7-10H2,1-2H3,(H,19,20)
InChIKeyFUFSHDHIONQZAD-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.95
Rot. Bonds5

About 2-[2-[methyl-(5-methyloxolane-2-carbonyl)amino]ethyl]benzoic acid

2-[2-[methyl-(5-methyloxolane-2-carbonyl)amino]ethyl]benzoic acid (PubChem CID 104547047) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[2-[methyl-(5-methyloxolane-2-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl-(5-methyloxolane-2-carbonyl)amino]ethyl]benzoic acid
PubChem CID104547047
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[2-[methyl-(5-methyloxolane-2-carbonyl)amino]ethyl]benzoic acid
SMILESCC1CCC(C(=O)N(C)CCc2ccccc2C(=O)O)O1
InChIInChI=1S/C16H21NO4/c1-11-7-8-14(21-11)15(18)17(2)10-9-12-5-3-4-6-13(12)16(19)20/h3-6,11,14H,7-10H2,1-2H3,(H,19,20)
InChIKeyFUFSHDHIONQZAD-UHFFFAOYSA-N
XLogP1.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid
CID 104546867
2-[2-[methyl(morpholine-2-carbonyl)amino]ethyl]benzoic acid
CID 104548311
N-[[2-(aminomethyl)phenyl]methyl]-N,5-dimethyloxolane-2-carboxamide
CID 81325003
2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid
CID 104548603
2-[2-[[2-(cyclopropylamino)acetyl]-methylamino]ethyl]benzoic acid
CID 104548350
2-[2-[2,3-dihydro-1,4-dioxine-5-carbonyl(methyl)amino]ethyl]benzoic acid
CID 104546951
2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid
CID 104548757
2-[2-[3-methoxypropanoyl(methyl)amino]ethyl]benzoic acid
CID 113425626
2-[2-[cyclopropylsulfonyl(methyl)amino]ethyl]benzoic acid
CID 104547116
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895
2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid
CID 107986971
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-(5-methyloxolane-2-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl-(5-methyloxolane-2-carbonyl)amino]ethyl]benzoic acid (CID 104547047) is 2-[2-[methyl-(5-methyloxolane-2-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl-(5-methyloxolane-2-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl-(5-methyloxolane-2-carbonyl)amino]ethyl]benzoic acid is CC1CCC(C(=O)N(C)CCc2ccccc2C(=O)O)O1.
What is the InChIKey of 2-[2-[methyl-(5-methyloxolane-2-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is FUFSHDHIONQZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-7-8-14(21-11)15(18)17(2)10-9-12-5-3-4-6-13(12)16(19)20/h3-6,11,14H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[methyl-(5-methyloxolane-2-carbonyl)amino]ethyl]benzoic acid?
2-[2-[methyl-(5-methyloxolane-2-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-(5-methyloxolane-2-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104547047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).