2-[(2-methylpropan-2-yl)oxycarbonyl-(oxolan-2-ylmethyl)amino]acetic acid

C12H21NO5 — CID 54595685

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-(oxolan-2-ylmethyl)amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)CC1CCCO1
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13(8-10(14)15)7-9-5-4-6-17-9/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyXWEHCHFYIIWLLI-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.49
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxycarbonyl-(oxolan-2-ylmethyl)amino]acetic acid

2-[(2-methylpropan-2-yl)oxycarbonyl-(oxolan-2-ylmethyl)amino]acetic acid (PubChem CID 54595685) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-(oxolan-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-(oxolan-2-ylmethyl)amino]acetic acid
PubChem CID54595685
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-(oxolan-2-ylmethyl)amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)CC1CCCO1
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13(8-10(14)15)7-9-5-4-6-17-9/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyXWEHCHFYIIWLLI-UHFFFAOYSA-N
XLogP1.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-(oxolan-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-(oxolan-2-ylmethyl)amino]acetic acid (CID 54595685) is 2-[(2-methylpropan-2-yl)oxycarbonyl-(oxolan-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-(oxolan-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-(oxolan-2-ylmethyl)amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)CC1CCCO1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-(oxolan-2-ylmethyl)amino]acetic acid?
The InChIKey is XWEHCHFYIIWLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13(8-10(14)15)7-9-5-4-6-17-9/h9H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-(oxolan-2-ylmethyl)amino]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl-(oxolan-2-ylmethyl)amino]acetic acid has a molecular weight of 259.30 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-(oxolan-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 54595685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).