2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid

C13H23NO4 — CID 17040088

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
SMILESCC(C)(C)OC(=O)NC1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H23NO4/c1-12(2,3)18-11(17)14-13(9-10(15)16)7-5-4-6-8-13/h4-9H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyGDTCTMDFEONLJC-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.69
Rot. Bonds3

About 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid (PubChem CID 17040088) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
PubChem CID17040088
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
SMILESCC(C)(C)OC(=O)NC1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H23NO4/c1-12(2,3)18-11(17)14-13(9-10(15)16)7-5-4-6-8-13/h4-9H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyGDTCTMDFEONLJC-UHFFFAOYSA-N
XLogP2.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid (CID 17040088) is 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid is CC(C)(C)OC(=O)NC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?
The InChIKey is GDTCTMDFEONLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-12(2,3)18-11(17)14-13(9-10(15)16)7-5-4-6-8-13/h4-9H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid has a molecular weight of 257.33 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 17040088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).