2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

C23H40N2O8 — CID 158428152

IUPAC2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCCC1CC1(NC(=O)OC(C)(C)C)C(=O)O.CCC1CC1(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H21NO4.C11H19NO4/c1-6-8-7-12(8,9(14)16-5)13-10(15)17-11(2,3)4;1-5-7-6-11(7,8(13)14)12-9(15)16-10(2,3)4/h8H,6-7H2,1-5H3,(H,13,15);7H,5-6H2,1-4H3,(H,12,15)(H,13,14)
InChIKeyHBHWFLQOADMYOC-UHFFFAOYSA-N
MW472.58 g/mol
LogP3.62
Rot. Bonds6

About 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (PubChem CID 158428152) has the molecular formula C23H40N2O8 and a molecular weight of 472.58 g/mol. Its IUPAC name is 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
PubChem CID158428152
Molecular FormulaC23H40N2O8
Molecular Weight472.58 g/mol
Exact Mass472.28
IUPAC Name2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCCC1CC1(NC(=O)OC(C)(C)C)C(=O)O.CCC1CC1(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H21NO4.C11H19NO4/c1-6-8-7-12(8,9(14)16-5)13-10(15)17-11(2,3)4;1-5-7-6-11(7,8(13)14)12-9(15)16-10(2,3)4/h8H,6-7H2,1-5H3,(H,13,15);7H,5-6H2,1-4H3,(H,12,15)(H,13,14)
InChIKeyHBHWFLQOADMYOC-UHFFFAOYSA-N
XLogP3.62
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The IUPAC name of 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (CID 158428152) is 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is CCC1CC1(NC(=O)OC(C)(C)C)C(=O)O.CCC1CC1(NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The InChIKey is HBHWFLQOADMYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4.C11H19NO4/c1-6-8-7-12(8,9(14)16-5)13-10(15)17-11(2,3)4;1-5-7-6-11(7,8(13)14)12-9(15)16-10(2,3)4/h8H,6-7H2,1-5H3,(H,13,15);7H,5-6H2,1-4H3,(H,12,15)(H,13,14).
What are the key properties of 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate has a molecular weight of 472.58 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 158428152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).