1-(furan-2-ylmethylamino)-4-methylcyclohexane-1-carboxylic acid

C13H19NO3 — CID 114990378

IUPAC1-(furan-2-ylmethylamino)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NCc2ccco2)(C(=O)O)CC1
InChIInChI=1S/C13H19NO3/c1-10-4-6-13(7-5-10,12(15)16)14-9-11-3-2-8-17-11/h2-3,8,10,14H,4-7,9H2,1H3,(H,15,16)
InChIKeySBXFWSQLQLFSRI-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.40
Rot. Bonds4

About 1-(furan-2-ylmethylamino)-4-methylcyclohexane-1-carboxylic acid

1-(furan-2-ylmethylamino)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 114990378) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(furan-2-ylmethylamino)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(furan-2-ylmethylamino)-4-methylcyclohexane-1-carboxylic acid
PubChem CID114990378
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-(furan-2-ylmethylamino)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NCc2ccco2)(C(=O)O)CC1
InChIInChI=1S/C13H19NO3/c1-10-4-6-13(7-5-10,12(15)16)14-9-11-3-2-8-17-11/h2-3,8,10,14H,4-7,9H2,1H3,(H,15,16)
InChIKeySBXFWSQLQLFSRI-UHFFFAOYSA-N
XLogP2.40
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(furan-2-ylmethylamino)cycloheptane-1-carboxylic acid
CID 114990379
1-(furan-2-ylmethylamino)-2-methylcyclohexane-1-carboxylic acid
CID 114990376
4-ethyl-1-(furan-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61188086
[1-(furan-2-ylmethylamino)-3-methylcyclohexyl]methanol
CID 62553513
N-(1-carbamothioyl-4-methylcyclohexyl)-3-(furan-2-yl)propanamide
CID 61119958
1-(furan-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62097630
(2R,3R,6S)-6-(furan-2-ylmethylcarbamoyl)-1,1,2-trimethylspiro[2.3]hexane-2-carboxylic acid
CID 11871437
cis-(1S,2R)-2-(furan-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 51556928
cis-(1R,2S)-2-(furan-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 51440657
1-[1-(furan-2-yl)propan-2-ylamino]cyclopentane-1-carboxylic acid
CID 114990407
N-(furan-2-ylmethyl)-2-[[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]acetamide
CID 96567193
N-(furan-2-ylmethyl)-N'-[(4-methylcyclohexylidene)amino]oxamide
CID 9352797

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethylamino)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(furan-2-ylmethylamino)-4-methylcyclohexane-1-carboxylic acid (CID 114990378) is 1-(furan-2-ylmethylamino)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(furan-2-ylmethylamino)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(furan-2-ylmethylamino)-4-methylcyclohexane-1-carboxylic acid is CC1CCC(NCc2ccco2)(C(=O)O)CC1.
What is the InChIKey of 1-(furan-2-ylmethylamino)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is SBXFWSQLQLFSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10-4-6-13(7-5-10,12(15)16)14-9-11-3-2-8-17-11/h2-3,8,10,14H,4-7,9H2,1H3,(H,15,16).
What are the key properties of 1-(furan-2-ylmethylamino)-4-methylcyclohexane-1-carboxylic acid?
1-(furan-2-ylmethylamino)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethylamino)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 114990378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).