3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid

C9H15NO4 — CID 62230104

IUPAC3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid
SMILESO=C(O)CC(=O)NCCC1CCCO1
InChIInChI=1S/C9H15NO4/c11-8(6-9(12)13)10-4-3-7-2-1-5-14-7/h7H,1-6H2,(H,10,11)(H,12,13)
InChIKeyIFTMCRGBZLWOFP-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.15
Rot. Bonds5

About 3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid

3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid (PubChem CID 62230104) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid
PubChem CID62230104
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid
SMILESO=C(O)CC(=O)NCCC1CCCO1
InChIInChI=1S/C9H15NO4/c11-8(6-9(12)13)10-4-3-7-2-1-5-14-7/h7H,1-6H2,(H,10,11)(H,12,13)
InChIKeyIFTMCRGBZLWOFP-UHFFFAOYSA-N
XLogP0.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid
CID 65302675
4-hydroxy-N-[2-(oxolan-2-yl)ethyl]pentanamide
CID 79192350
methyl 4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoate
CID 110731234
methyl N-[2-(oxolan-2-yl)ethyl]carbamate
CID 110731266
4-[2-(oxolan-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63782308
3-(tert-butylamino)-N-[2-(oxolan-2-yl)ethyl]propanamide
CID 54917416
(3S)-3-amino-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid
CID 67894474
N-(2-hydroxyethyl)-3-(oxolan-2-yl)propanamide
CID 43419593
2-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethoxy]acetic acid
CID 79463058
2-ethyl-N-[2-(oxolan-2-yl)ethyl]butanamide
CID 110731236
4-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 63953918
5-amino-4-methyl-N-[2-(oxolan-2-yl)ethyl]pentanamide
CID 82011608

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid?
The IUPAC name of 3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid (CID 62230104) is 3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid.
What is the SMILES notation for 3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid?
The canonical SMILES for 3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid is O=C(O)CC(=O)NCCC1CCCO1.
What is the InChIKey of 3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid?
The InChIKey is IFTMCRGBZLWOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c11-8(6-9(12)13)10-4-3-7-2-1-5-14-7/h7H,1-6H2,(H,10,11)(H,12,13).
What are the key properties of 3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid?
3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid has a molecular weight of 201.22 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid is sourced from PubChem (CID 62230104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).