2,2-dimethyl-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid

C12H21NO4 — CID 65302675

IUPAC2,2-dimethyl-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid
SMILESCC(C)(CC(=O)NCCC1CCCO1)C(=O)O
InChIInChI=1S/C12H21NO4/c1-12(2,11(15)16)8-10(14)13-6-5-9-4-3-7-17-9/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPQRPQNQVJRUSAB-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.17
Rot. Bonds6

About 2,2-dimethyl-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid

2,2-dimethyl-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid (PubChem CID 65302675) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid
PubChem CID65302675
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2,2-dimethyl-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid
SMILESCC(C)(CC(=O)NCCC1CCCO1)C(=O)O
InChIInChI=1S/C12H21NO4/c1-12(2,11(15)16)8-10(14)13-6-5-9-4-3-7-17-9/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPQRPQNQVJRUSAB-UHFFFAOYSA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid
CID 62230104
3-(tert-butylamino)-N-[2-(oxolan-2-yl)ethyl]propanamide
CID 54917416
2-[ethyl-[2-(oxolan-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 55123659
2-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]propanoic acid
CID 65158999
methyl 4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoate
CID 110731234
4-hydroxy-N-[2-(oxolan-2-yl)ethyl]pentanamide
CID 79192350
methyl N-[2-(oxolan-2-yl)ethyl]carbamate
CID 110731266
2-ethyl-N-[2-(oxolan-2-yl)ethyl]butanamide
CID 110731236
3-(ethylamino)-N-[2-(oxolan-2-yl)ethyl]butanamide
CID 62837285
5-amino-4-methyl-N-[2-(oxolan-2-yl)ethyl]pentanamide
CID 82011608
N-[2-(oxolan-2-yl)ethyl]but-2-enamide
CID 112727080
4-[2-(oxolan-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63782308

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid (CID 65302675) is 2,2-dimethyl-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid is CC(C)(CC(=O)NCCC1CCCO1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid?
The InChIKey is PQRPQNQVJRUSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,11(15)16)8-10(14)13-6-5-9-4-3-7-17-9/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2,2-dimethyl-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid?
2,2-dimethyl-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid is sourced from PubChem (CID 65302675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).