2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]furan-3-carboxylic acid

C14H21NO4 — CID 103248743

IUPAC2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]furan-3-carboxylic acid
SMILESCC1CCC(CO)(NCc2occc2C(=O)O)CC1
InChIInChI=1S/C14H21NO4/c1-10-2-5-14(9-16,6-3-10)15-8-12-11(13(17)18)4-7-19-12/h4,7,10,15-16H,2-3,5-6,8-9H2,1H3,(H,17,18)
InChIKeyGFRNUNDYWYEVOU-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.01
Rot. Bonds5

About 2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]furan-3-carboxylic acid

2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 103248743) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]furan-3-carboxylic acid
PubChem CID103248743
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]furan-3-carboxylic acid
SMILESCC1CCC(CO)(NCc2occc2C(=O)O)CC1
InChIInChI=1S/C14H21NO4/c1-10-2-5-14(9-16,6-3-10)15-8-12-11(13(17)18)4-7-19-12/h4,7,10,15-16H,2-3,5-6,8-9H2,1H3,(H,17,18)
InChIKeyGFRNUNDYWYEVOU-UHFFFAOYSA-N
XLogP2.01
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]furan-3-carboxylic acid (CID 103248743) is 2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]furan-3-carboxylic acid is CC1CCC(CO)(NCc2occc2C(=O)O)CC1.
What is the InChIKey of 2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is GFRNUNDYWYEVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-10-2-5-14(9-16,6-3-10)15-8-12-11(13(17)18)4-7-19-12/h4,7,10,15-16H,2-3,5-6,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]furan-3-carboxylic acid?
2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103248743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).