3,3-dimethyl-2-(oxolan-3-ylmethylcarbamoyl)butanoic acid

C12H21NO4 — CID 116537103

IUPAC3,3-dimethyl-2-(oxolan-3-ylmethylcarbamoyl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)NCC1CCOC1
InChIInChI=1S/C12H21NO4/c1-12(2,3)9(11(15)16)10(14)13-6-8-4-5-17-7-8/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyHHDBXLVQNXBMMU-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.89
Rot. Bonds4

About 3,3-dimethyl-2-(oxolan-3-ylmethylcarbamoyl)butanoic acid

3,3-dimethyl-2-(oxolan-3-ylmethylcarbamoyl)butanoic acid (PubChem CID 116537103) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3,3-dimethyl-2-(oxolan-3-ylmethylcarbamoyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(oxolan-3-ylmethylcarbamoyl)butanoic acid
PubChem CID116537103
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3,3-dimethyl-2-(oxolan-3-ylmethylcarbamoyl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)NCC1CCOC1
InChIInChI=1S/C12H21NO4/c1-12(2,3)9(11(15)16)10(14)13-6-8-4-5-17-7-8/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyHHDBXLVQNXBMMU-UHFFFAOYSA-N
XLogP0.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.89
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-methyl-N-(oxolan-3-ylmethyl)propanamide
CID 60757135
2-[(4-ethylcyclohexyl)methylcarbamoyl]-3,3-dimethylbutanoic acid
CID 116537018
(2S)-2-amino-3-methyl-N-(oxolan-3-ylmethyl)butanamide
CID 61179026
2,2-difluoro-N-(oxolan-3-ylmethyl)acetamide
CID 103515423
2-(aminomethyl)-3-methyl-N-(oxolan-3-ylmethyl)butanamide
CID 62822757
2-methyl-3-(methylamino)-N-(oxolan-3-ylmethyl)propanamide;hydrochloride
CID 119716813
2-cyano-N-(oxolan-3-ylmethyl)propanamide
CID 62825407
2-amino-4-methyl-N-(oxolan-3-ylmethyl)pentanamide
CID 60921018
3-methyl-2-(oxolan-3-ylmethylamino)butanoic acid
CID 61313229
2-oxo-2-(oxolan-3-ylmethylamino)acetic acid
CID 62824224
2-(tert-butylamino)-N-(oxolan-3-ylmethyl)acetamide
CID 112730307
2-methyl-2-(oxolan-3-ylmethylamino)butanoic acid
CID 78969295

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(oxolan-3-ylmethylcarbamoyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(oxolan-3-ylmethylcarbamoyl)butanoic acid (CID 116537103) is 3,3-dimethyl-2-(oxolan-3-ylmethylcarbamoyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(oxolan-3-ylmethylcarbamoyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(oxolan-3-ylmethylcarbamoyl)butanoic acid is CC(C)(C)C(C(=O)O)C(=O)NCC1CCOC1.
What is the InChIKey of 3,3-dimethyl-2-(oxolan-3-ylmethylcarbamoyl)butanoic acid?
The InChIKey is HHDBXLVQNXBMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)9(11(15)16)10(14)13-6-8-4-5-17-7-8/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 3,3-dimethyl-2-(oxolan-3-ylmethylcarbamoyl)butanoic acid?
3,3-dimethyl-2-(oxolan-3-ylmethylcarbamoyl)butanoic acid has a molecular weight of 243.30 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(oxolan-3-ylmethylcarbamoyl)butanoic acid is sourced from PubChem (CID 116537103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).