4-[1-(furan-3-yl)ethylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

C16H25NO3 — CID 102631060

IUPAC4-[1-(furan-3-yl)ethylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC(NC1CCC(C(=O)O)C(C)(C)C1C)c1ccoc1
InChIInChI=1S/C16H25NO3/c1-10-14(17-11(2)12-7-8-20-9-12)6-5-13(15(18)19)16(10,3)4/h7-11,13-14,17H,5-6H2,1-4H3,(H,18,19)
InChIKeyQGXVMWDCCCRLTO-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.46
Rot. Bonds4

About 4-[1-(furan-3-yl)ethylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

4-[1-(furan-3-yl)ethylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 102631060) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-[1-(furan-3-yl)ethylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(furan-3-yl)ethylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID102631060
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name4-[1-(furan-3-yl)ethylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC(NC1CCC(C(=O)O)C(C)(C)C1C)c1ccoc1
InChIInChI=1S/C16H25NO3/c1-10-14(17-11(2)12-7-8-20-9-12)6-5-13(15(18)19)16(10,3)4/h7-11,13-14,17H,5-6H2,1-4H3,(H,18,19)
InChIKeyQGXVMWDCCCRLTO-UHFFFAOYSA-N
XLogP3.46
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(furan-3-yl)ethylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-(furan-3-yl)ethylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 102631060) is 4-[1-(furan-3-yl)ethylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(furan-3-yl)ethylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-(furan-3-yl)ethylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is CC(NC1CCC(C(=O)O)C(C)(C)C1C)c1ccoc1.
What is the InChIKey of 4-[1-(furan-3-yl)ethylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is QGXVMWDCCCRLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-10-14(17-11(2)12-7-8-20-9-12)6-5-13(15(18)19)16(10,3)4/h7-11,13-14,17H,5-6H2,1-4H3,(H,18,19).
What are the key properties of 4-[1-(furan-3-yl)ethylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-[1-(furan-3-yl)ethylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(furan-3-yl)ethylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102631060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).