2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid

C13H23NO4 — CID 5046809

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCCCCC1C(=O)O
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-8-6-4-5-7-9(10)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyJSQOFHUYZLCVGB-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.54
Rot. Bonds2

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid (PubChem CID 5046809) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
PubChem CID5046809
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCCCCC1C(=O)O
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-8-6-4-5-7-9(10)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyJSQOFHUYZLCVGB-UHFFFAOYSA-N
XLogP2.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid (CID 5046809) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid is CC(C)(C)OC(=O)NC1CCCCCC1C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid?
The InChIKey is JSQOFHUYZLCVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-8-6-4-5-7-9(10)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 5046809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).