2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoic acid

C13H23NO5 — CID 116537472

IUPAC2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoic acid
SMILESCOC1(CNC(=O)C(C(=O)O)C(C)(C)C)CCOC1
InChIInChI=1S/C13H23NO5/c1-12(2,3)9(11(16)17)10(15)14-7-13(18-4)5-6-19-8-13/h9H,5-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyGNEFCTDTSTYIHF-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.65
Rot. Bonds5

About 2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoic acid

2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoic acid (PubChem CID 116537472) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoic acid
PubChem CID116537472
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoic acid
SMILESCOC1(CNC(=O)C(C(=O)O)C(C)(C)C)CCOC1
InChIInChI=1S/C13H23NO5/c1-12(2,3)9(11(16)17)10(15)14-7-13(18-4)5-6-19-8-13/h9H,5-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyGNEFCTDTSTYIHF-UHFFFAOYSA-N
XLogP0.65
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methoxyoxolan-3-yl)methyl]-2,2-dimethylpropanamide
CID 104709004
N-[(3-methoxyoxolan-3-yl)methyl]-2-(methylamino)propanamide
CID 104761397
2-(N'-hydroxycarbamimidoyl)-N-[(3-methoxyoxolan-3-yl)methyl]-3-methylbutanamide
CID 104764646
2-amino-N-[(3-methoxyoxolan-3-yl)methyl]butanediamide
CID 113450284
(2S)-2-amino-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylpentanamide
CID 113450272
(3-methoxyoxolan-3-yl)methylurea
CID 104704481
2,2,3,3-tetrafluoro-N-[(3-methoxyoxolan-3-yl)methyl]propanamide
CID 104708935
2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104764205
2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]acetic acid
CID 104764175
propan-2-yl N-[(3-methoxyoxolan-3-yl)methyl]carbamate
CID 116657841
2-acetamido-N-[(3-methoxyoxolan-3-yl)methyl]-3-sulfanylpropanamide
CID 107769857
2-amino-N-[(3-methoxyoxolan-3-yl)methyl]acetamide
CID 104761415

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoic acid (CID 116537472) is 2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoic acid is COC1(CNC(=O)C(C(=O)O)C(C)(C)C)CCOC1.
What is the InChIKey of 2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoic acid?
The InChIKey is GNEFCTDTSTYIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-12(2,3)9(11(16)17)10(15)14-7-13(18-4)5-6-19-8-13/h9H,5-8H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoic acid?
2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116537472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).