2-[tert-butyl(cyclopropanecarbonyloxymethoxycarbonyl)amino]acetic acid

C12H19NO6 — CID 66674250

IUPAC2-[tert-butyl(cyclopropanecarbonyloxymethoxycarbonyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)OCOC(=O)C1CC1
InChIInChI=1S/C12H19NO6/c1-12(2,3)13(6-9(14)15)11(17)19-7-18-10(16)8-4-5-8/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyJDUKPKVSNZHDCV-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.22
Rot. Bonds5

About 2-[tert-butyl(cyclopropanecarbonyloxymethoxycarbonyl)amino]acetic acid

2-[tert-butyl(cyclopropanecarbonyloxymethoxycarbonyl)amino]acetic acid (PubChem CID 66674250) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-[tert-butyl(cyclopropanecarbonyloxymethoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl(cyclopropanecarbonyloxymethoxycarbonyl)amino]acetic acid
PubChem CID66674250
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name2-[tert-butyl(cyclopropanecarbonyloxymethoxycarbonyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)OCOC(=O)C1CC1
InChIInChI=1S/C12H19NO6/c1-12(2,3)13(6-9(14)15)11(17)19-7-18-10(16)8-4-5-8/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyJDUKPKVSNZHDCV-UHFFFAOYSA-N
XLogP1.22
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(cyclopropanecarbonyloxymethoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl(cyclopropanecarbonyloxymethoxycarbonyl)amino]acetic acid (CID 66674250) is 2-[tert-butyl(cyclopropanecarbonyloxymethoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl(cyclopropanecarbonyloxymethoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl(cyclopropanecarbonyloxymethoxycarbonyl)amino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)OCOC(=O)C1CC1.
What is the InChIKey of 2-[tert-butyl(cyclopropanecarbonyloxymethoxycarbonyl)amino]acetic acid?
The InChIKey is JDUKPKVSNZHDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6/c1-12(2,3)13(6-9(14)15)11(17)19-7-18-10(16)8-4-5-8/h8H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 2-[tert-butyl(cyclopropanecarbonyloxymethoxycarbonyl)amino]acetic acid?
2-[tert-butyl(cyclopropanecarbonyloxymethoxycarbonyl)amino]acetic acid has a molecular weight of 273.28 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(cyclopropanecarbonyloxymethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 66674250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).