3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid

C12H21NO5 — CID 114951180

IUPAC3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCN(CC1(O)CCOCC1)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H21NO5/c1-11(2,10(15)16)9(14)13(3)8-12(17)4-6-18-7-5-12/h17H,4-8H2,1-3H3,(H,15,16)
InChIKeyOCHLXBMSEFDKAA-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.10
Rot. Bonds4

About 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid

3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 114951180) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID114951180
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCN(CC1(O)CCOCC1)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H21NO5/c1-11(2,10(15)16)9(14)13(3)8-12(17)4-6-18-7-5-12/h17H,4-8H2,1-3H3,(H,15,16)
InChIKeyOCHLXBMSEFDKAA-UHFFFAOYSA-N
XLogP0.10
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.10
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

2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]-2-methylbutanoic acid
CID 114950933
2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
CID 114950941
3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951120
2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpropanamide
CID 114949096
3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpropanamide
CID 114948737
ethyl N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamate
CID 114951750
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-propylpentanamide
CID 114951401
N-[(4-hydroxyoxan-4-yl)methyl]-N,2,2-trimethylcyclopropane-1-carboxamide
CID 105338653
N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpentanamide
CID 114951614
ethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate
CID 114951174
3-[ethyl-[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]propanoic acid
CID 114950898
N-[(4-hydroxyoxan-4-yl)methyl]-N-methylnonanamide
CID 114951680

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid (CID 114951180) is 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid is CN(CC1(O)CCOCC1)C(=O)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is OCHLXBMSEFDKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-11(2,10(15)16)9(14)13(3)8-12(17)4-6-18-7-5-12/h17H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid?
3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 259.30 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 114951180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).