3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid

C12H15NO5 — CID 62231238

IUPAC3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid
SMILESCCOc1ccc(NC(=O)CC(=O)O)cc1CO
InChIInChI=1S/C12H15NO5/c1-2-18-10-4-3-9(5-8(10)7-14)13-11(15)6-12(16)17/h3-5,14H,2,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyOMBICDAZNXKYPL-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.99
Rot. Bonds6

About 3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid

3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid (PubChem CID 62231238) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid
PubChem CID62231238
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid
SMILESCCOc1ccc(NC(=O)CC(=O)O)cc1CO
InChIInChI=1S/C12H15NO5/c1-2-18-10-4-3-9(5-8(10)7-14)13-11(15)6-12(16)17/h3-5,14H,2,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyOMBICDAZNXKYPL-UHFFFAOYSA-N
XLogP0.99
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
CID 61015482
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 54903166
3-chloro-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
CID 54880126
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-hydroxypentanamide
CID 79191202
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-methylpropanamide
CID 61015215
ethyl N-[4-ethoxy-3-(hydroxymethyl)phenyl]carbamate
CID 54903026
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 54880178
2-amino-N-[2-[4-ethoxy-3-(hydroxymethyl)anilino]-2-oxoethyl]acetamide
CID 60980090
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylsulfonylpropanamide
CID 61014839
6-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]hexanamide
CID 60980339
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2,2-difluoroacetamide
CID 103513891
3-(aminomethyl)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]pentanamide
CID 81087961

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid (CID 62231238) is 3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid is CCOc1ccc(NC(=O)CC(=O)O)cc1CO.
What is the InChIKey of 3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid?
The InChIKey is OMBICDAZNXKYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-2-18-10-4-3-9(5-8(10)7-14)13-11(15)6-12(16)17/h3-5,14H,2,6-7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid?
3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 62231238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).