4-[[2-(3-aminophenyl)acetyl]amino]-3-methyloxolane-3-carboxylic acid

C14H18N2O4 — CID 66249930

IUPAC4-[[2-(3-aminophenyl)acetyl]amino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)Cc1cccc(N)c1
InChIInChI=1S/C14H18N2O4/c1-14(13(18)19)8-20-7-11(14)16-12(17)6-9-3-2-4-10(15)5-9/h2-5,11H,6-8,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyWNWLFUVNZNRICC-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.42
Rot. Bonds4

About 4-[[2-(3-aminophenyl)acetyl]amino]-3-methyloxolane-3-carboxylic acid

4-[[2-(3-aminophenyl)acetyl]amino]-3-methyloxolane-3-carboxylic acid (PubChem CID 66249930) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[[2-(3-aminophenyl)acetyl]amino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(3-aminophenyl)acetyl]amino]-3-methyloxolane-3-carboxylic acid
PubChem CID66249930
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-[[2-(3-aminophenyl)acetyl]amino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)Cc1cccc(N)c1
InChIInChI=1S/C14H18N2O4/c1-14(13(18)19)8-20-7-11(14)16-12(17)6-9-3-2-4-10(15)5-9/h2-5,11H,6-8,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyWNWLFUVNZNRICC-UHFFFAOYSA-N
XLogP0.42
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(2-benzylsulfanylacetyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66257200
4-(butanoylamino)-3-methyloxolane-3-carboxylic acid
CID 66255086
3-[[2-(3-aminophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 65350121
2-(3-aminophenyl)-N-(1-methylcyclopentyl)acetamide
CID 55083856
4-[(3,5-dimethylphenyl)carbamoylamino]-3-methyloxolane-3-carboxylic acid
CID 66251119
2-(3-aminophenyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 62499999
4-[[2-[acetyl(methyl)amino]acetyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66248319
2-(3-aminophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide
CID 55083536
2-(3-aminophenyl)-N-cycloheptylacetamide
CID 28712073
2-(3-aminophenyl)-N-cyclohexylacetamide
CID 28689689
4-(cyclopropanecarbonylamino)-3-methyloxolane-3-carboxylic acid
CID 66255483
3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid
CID 66250926

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-aminophenyl)acetyl]amino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[[2-(3-aminophenyl)acetyl]amino]-3-methyloxolane-3-carboxylic acid (CID 66249930) is 4-[[2-(3-aminophenyl)acetyl]amino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(3-aminophenyl)acetyl]amino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[[2-(3-aminophenyl)acetyl]amino]-3-methyloxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NC(=O)Cc1cccc(N)c1.
What is the InChIKey of 4-[[2-(3-aminophenyl)acetyl]amino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is WNWLFUVNZNRICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(13(18)19)8-20-7-11(14)16-12(17)6-9-3-2-4-10(15)5-9/h2-5,11H,6-8,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-(3-aminophenyl)acetyl]amino]-3-methyloxolane-3-carboxylic acid?
4-[[2-(3-aminophenyl)acetyl]amino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-aminophenyl)acetyl]amino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 66249930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).