2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]-2-methylpropanoic acid

C13H25NO3 — CID 65060577

IUPAC2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]-2-methylpropanoic acid
SMILESCCC1(C)CC(N(C)C(C)(C)C(=O)O)CCO1
InChIInChI=1S/C13H25NO3/c1-6-13(4)9-10(7-8-17-13)14(5)12(2,3)11(15)16/h10H,6-9H2,1-5H3,(H,15,16)
InChIKeyMPPCKKIAZBAEPX-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.13
Rot. Bonds4

About 2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]-2-methylpropanoic acid

2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]-2-methylpropanoic acid (PubChem CID 65060577) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]-2-methylpropanoic acid
PubChem CID65060577
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]-2-methylpropanoic acid
SMILESCCC1(C)CC(N(C)C(C)(C)C(=O)O)CCO1
InChIInChI=1S/C13H25NO3/c1-6-13(4)9-10(7-8-17-13)14(5)12(2,3)11(15)16/h10H,6-9H2,1-5H3,(H,15,16)
InChIKeyMPPCKKIAZBAEPX-UHFFFAOYSA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]-2-methylpropanoic acid (CID 65060577) is 2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]-2-methylpropanoic acid is CCC1(C)CC(N(C)C(C)(C)C(=O)O)CCO1.
What is the InChIKey of 2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]-2-methylpropanoic acid?
The InChIKey is MPPCKKIAZBAEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-6-13(4)9-10(7-8-17-13)14(5)12(2,3)11(15)16/h10H,6-9H2,1-5H3,(H,15,16).
What are the key properties of 2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]-2-methylpropanoic acid?
2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]-2-methylpropanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-2-methyloxan-4-yl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65060577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).