3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]propanoic acid

C16H21NO4 — CID 82321438

IUPAC3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]propanoic acid
SMILESCc1cc(C)cc(N(CCC(=O)O)C(=O)C2CCCO2)c1
InChIInChI=1S/C16H21NO4/c1-11-8-12(2)10-13(9-11)17(6-5-15(18)19)16(20)14-4-3-7-21-14/h8-10,14H,3-7H2,1-2H3,(H,18,19)
InChIKeyFAEYDKSGZDUTTM-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.29
Rot. Bonds5

About 3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]propanoic acid

3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]propanoic acid (PubChem CID 82321438) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]propanoic acid
PubChem CID82321438
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]propanoic acid
SMILESCc1cc(C)cc(N(CCC(=O)O)C(=O)C2CCCO2)c1
InChIInChI=1S/C16H21NO4/c1-11-8-12(2)10-13(9-11)17(6-5-15(18)19)16(20)14-4-3-7-21-14/h8-10,14H,3-7H2,1-2H3,(H,18,19)
InChIKeyFAEYDKSGZDUTTM-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-[(2R)-oxolane-2-carbonyl]anilino)propanoic acid
CID 93332713
3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]-2-methylpropanoic acid
CID 82321467
3-(2-methyl-N-[(2S)-oxolane-2-carbonyl]anilino)propanoic acid
CID 93332714
4-(N-[(2R)-oxolane-2-carbonyl]anilino)butanoic acid
CID 104855556
3-[methyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid
CID 93398627
3-(N-carbamoyl-3,5-dimethylanilino)propanoic acid
CID 96594786
(2S)-N-(3,5-dimethylphenyl)oxolane-2-carboxamide
CID 7923565
4-[methyl-[(2R)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855520
3-[2-methylpropyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid
CID 95538874
3-[3,5-dimethyl-N-(2-methylpropanoyl)anilino]propanoic acid
CID 28764889
3-[ethyl(oxane-2-carbonyl)amino]propanoic acid
CID 62213143
N-[4-(3,5-dimethylanilino)phenyl]oxolane-2-carboxamide
CID 112986386

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]propanoic acid?
The IUPAC name of 3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]propanoic acid (CID 82321438) is 3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]propanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]propanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]propanoic acid is Cc1cc(C)cc(N(CCC(=O)O)C(=O)C2CCCO2)c1.
What is the InChIKey of 3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]propanoic acid?
The InChIKey is FAEYDKSGZDUTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-8-12(2)10-13(9-11)17(6-5-15(18)19)16(20)14-4-3-7-21-14/h8-10,14H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]propanoic acid?
3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]propanoic acid is sourced from PubChem (CID 82321438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).