3-[2-(cyclopropylmethoxy)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid

C12H21NO4 — CID 82821123

IUPAC3-[2-(cyclopropylmethoxy)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCN(CCOCC1CC1)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-12(2,11(15)16)10(14)13(3)6-7-17-8-9-4-5-9/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyXTBJPBYDDAMLAQ-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.98
Rot. Bonds7

About 3-[2-(cyclopropylmethoxy)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid

3-[2-(cyclopropylmethoxy)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82821123) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[2-(cyclopropylmethoxy)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(cyclopropylmethoxy)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82821123
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-[2-(cyclopropylmethoxy)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCN(CCOCC1CC1)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-12(2,11(15)16)10(14)13(3)6-7-17-8-9-4-5-9/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyXTBJPBYDDAMLAQ-UHFFFAOYSA-N
XLogP0.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylmethoxy)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-(cyclopropylmethoxy)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid (CID 82821123) is 3-[2-(cyclopropylmethoxy)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(cyclopropylmethoxy)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(cyclopropylmethoxy)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid is CN(CCOCC1CC1)C(=O)C(C)(C)C(=O)O.
What is the InChIKey of 3-[2-(cyclopropylmethoxy)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is XTBJPBYDDAMLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,11(15)16)10(14)13(3)6-7-17-8-9-4-5-9/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 3-[2-(cyclopropylmethoxy)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid?
3-[2-(cyclopropylmethoxy)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 243.30 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylmethoxy)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82821123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).