ethyl 4-[(furan-3-ylmethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate

C15H23NO4 — CID 106499854

IUPACethyl 4-[(furan-3-ylmethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCc2ccoc2)CC1
InChIInChI=1S/C15H23NO4/c1-2-20-14(17)13-3-6-15(18,7-4-13)11-16-9-12-5-8-19-10-12/h5,8,10,13,16,18H,2-4,6-7,9,11H2,1H3
InChIKeyVAVOXIKMLBWOTG-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.85
Rot. Bonds6

About ethyl 4-[(furan-3-ylmethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate

ethyl 4-[(furan-3-ylmethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate (PubChem CID 106499854) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is ethyl 4-[(furan-3-ylmethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(furan-3-ylmethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
PubChem CID106499854
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Nameethyl 4-[(furan-3-ylmethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCc2ccoc2)CC1
InChIInChI=1S/C15H23NO4/c1-2-20-14(17)13-3-6-15(18,7-4-13)11-16-9-12-5-8-19-10-12/h5,8,10,13,16,18H,2-4,6-7,9,11H2,1H3
InChIKeyVAVOXIKMLBWOTG-UHFFFAOYSA-N
XLogP1.85
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(furan-3-ylmethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[Furan-3-ylmethyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 55148056
1-({[(Furan-3-yl)methyl]amino}methyl)cyclohexan-1-ol
CID 63001180
2-[Furan-3-ylmethyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 63073838
[1-(Furan-3-ylmethylamino)-4-methylcyclohexyl]methanol
CID 63204695
4-[Furan-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782801
1-[(Furan-3-ylmethylamino)methyl]-3-methylcyclohexan-1-ol
CID 63934136
3-(Furan-3-ylmethylamino)cyclohexane-1-carboxylic acid
CID 65066292
1-[(Furan-3-ylmethylamino)methyl]-4-methylcyclohexan-1-ol
CID 65115522
4-Ethyl-1-[(furan-3-ylmethylamino)methyl]cyclohexan-1-ol
CID 65116041
1-[(Furan-3-ylmethylamino)methyl]-4,4-dimethylcyclohexan-1-ol
CID 65117189
2-[(Furan-3-ylmethylamino)methyl]cyclopentane-1-carboxylic acid
CID 65892882
2-[(Furan-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 65893669

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(furan-3-ylmethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(furan-3-ylmethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate (CID 106499854) is ethyl 4-[(furan-3-ylmethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(furan-3-ylmethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(furan-3-ylmethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CNCc2ccoc2)CC1.
What is the InChIKey of ethyl 4-[(furan-3-ylmethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is VAVOXIKMLBWOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-2-20-14(17)13-3-6-15(18,7-4-13)11-16-9-12-5-8-19-10-12/h5,8,10,13,16,18H,2-4,6-7,9,11H2,1H3.
What are the key properties of ethyl 4-[(furan-3-ylmethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate?
ethyl 4-[(furan-3-ylmethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 281.35 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(furan-3-ylmethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 106499854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).