2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid

C13H17NO4 — CID 54890217

IUPAC2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid
SMILESCOc1cccc(NC(C(=O)O)C2CCOC2)c1
InChIInChI=1S/C13H17NO4/c1-17-11-4-2-3-10(7-11)14-12(13(15)16)9-5-6-18-8-9/h2-4,7,9,12,14H,5-6,8H2,1H3,(H,15,16)
InChIKeyWWJBQTPZRFRRJQ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.60
Rot. Bonds5

About 2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid

2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid (PubChem CID 54890217) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid
PubChem CID54890217
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid
SMILESCOc1cccc(NC(C(=O)O)C2CCOC2)c1
InChIInChI=1S/C13H17NO4/c1-17-11-4-2-3-10(7-11)14-12(13(15)16)9-5-6-18-8-9/h2-4,7,9,12,14H,5-6,8H2,1H3,(H,15,16)
InChIKeyWWJBQTPZRFRRJQ-UHFFFAOYSA-N
XLogP1.60
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxyanilino)-2-(5-methyloxolan-2-yl)acetic acid
CID 82838074
methyl 2-(4-methoxyanilino)-2-(oxolan-3-yl)acetate
CID 54889486
2-(3-methoxyanilino)-2-(oxan-4-yl)ethanol
CID 62392316
2-(3-fluoroanilino)-2-(oxan-4-yl)acetic acid
CID 62384897
2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-methoxyanilino)acetic acid
CID 103277302
2-(3-methoxyanilino)-2-(oxan-3-yl)acetonitrile
CID 63739529
2-(3-chloroanilino)-2-(oxolan-3-yl)acetamide
CID 54892109
2-(3-methoxyanilino)-2-(oxolan-2-yl)acetamide
CID 82838220
N-cyclopropyl-2-(3-methoxyanilino)propanamide
CID 43085846
methyl 2-anilino-2-(oxan-4-yl)acetate
CID 62386905
2-(3-methoxyphenoxy)-1-(oxolan-3-yl)ethanol
CID 113449272
2-[[2-(7-methoxynaphthalen-1-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548031

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid?
The IUPAC name of 2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid (CID 54890217) is 2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid.
What is the SMILES notation for 2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid?
The canonical SMILES for 2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid is COc1cccc(NC(C(=O)O)C2CCOC2)c1.
What is the InChIKey of 2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid?
The InChIKey is WWJBQTPZRFRRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-11-4-2-3-10(7-11)14-12(13(15)16)9-5-6-18-8-9/h2-4,7,9,12,14H,5-6,8H2,1H3,(H,15,16).
What are the key properties of 2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid?
2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid is sourced from PubChem (CID 54890217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).