methyl 3-[[(3-hydroxycyclohexyl)amino]methyl]furan-2-carboxylate

C13H19NO4 — CID 43792335

IUPACmethyl 3-[[(3-hydroxycyclohexyl)amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNC1CCCC(O)C1
InChIInChI=1S/C13H19NO4/c1-17-13(16)12-9(5-6-18-12)8-14-10-3-2-4-11(15)7-10/h5-6,10-11,14-15H,2-4,7-8H2,1H3
InChIKeyNARQKVOHWFBXBD-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.46
Rot. Bonds4

About methyl 3-[[(3-hydroxycyclohexyl)amino]methyl]furan-2-carboxylate

methyl 3-[[(3-hydroxycyclohexyl)amino]methyl]furan-2-carboxylate (PubChem CID 43792335) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 3-[[(3-hydroxycyclohexyl)amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(3-hydroxycyclohexyl)amino]methyl]furan-2-carboxylate
PubChem CID43792335
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 3-[[(3-hydroxycyclohexyl)amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNC1CCCC(O)C1
InChIInChI=1S/C13H19NO4/c1-17-13(16)12-9(5-6-18-12)8-14-10-3-2-4-11(15)7-10/h5-6,10-11,14-15H,2-4,7-8H2,1H3
InChIKeyNARQKVOHWFBXBD-UHFFFAOYSA-N
XLogP1.46
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(3-methylcyclohexyl)amino]methyl]furan-2-carboxylate
CID 43775479
methyl 3-[[(3-methylsulfanylcyclopentyl)amino]methyl]furan-2-carboxylate
CID 113352461
methyl 3-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]furan-2-carboxylate
CID 103965695
methyl 3-[[(2-tert-butylcyclohexyl)amino]methyl]furan-2-carboxylate
CID 43435730
methyl 3-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]furan-2-carboxylate
CID 43769638
methyl 3-[(cyclopentylmethylamino)methyl]furan-2-carboxylate
CID 43775570
methyl 3-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]furan-2-carboxylate
CID 43792626
methyl 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]furan-2-carboxylate
CID 63768389
methyl 3-[(piperidin-1-ylamino)methyl]furan-2-carboxylate
CID 83006477
methyl 3-[(1-cyclopropylethylamino)methyl]furan-2-carboxylate
CID 43776577
3-[(2,3-dimethylphenyl)methylamino]cyclohexan-1-ol
CID 54983316
3-[(2,5-dimethylphenyl)methylamino]cyclohexan-1-ol
CID 54971817

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3-hydroxycyclohexyl)amino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[(3-hydroxycyclohexyl)amino]methyl]furan-2-carboxylate (CID 43792335) is methyl 3-[[(3-hydroxycyclohexyl)amino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[(3-hydroxycyclohexyl)amino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[(3-hydroxycyclohexyl)amino]methyl]furan-2-carboxylate is COC(=O)c1occc1CNC1CCCC(O)C1.
What is the InChIKey of methyl 3-[[(3-hydroxycyclohexyl)amino]methyl]furan-2-carboxylate?
The InChIKey is NARQKVOHWFBXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-17-13(16)12-9(5-6-18-12)8-14-10-3-2-4-11(15)7-10/h5-6,10-11,14-15H,2-4,7-8H2,1H3.
What are the key properties of methyl 3-[[(3-hydroxycyclohexyl)amino]methyl]furan-2-carboxylate?
methyl 3-[[(3-hydroxycyclohexyl)amino]methyl]furan-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3-hydroxycyclohexyl)amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 43792335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).