methyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate

C13H21NO4 — CID 103260398

IUPACmethyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)NCC(C)(C)CO)o1
InChIInChI=1S/C13H21NO4/c1-9(14-7-13(2,3)8-15)10-5-6-11(18-10)12(16)17-4/h5-6,9,14-15H,7-8H2,1-4H3
InChIKeyBKKHOBIPPKRBDC-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.74
Rot. Bonds6

About methyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate

methyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate (PubChem CID 103260398) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate
PubChem CID103260398
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)NCC(C)(C)CO)o1
InChIInChI=1S/C13H21NO4/c1-9(14-7-13(2,3)8-15)10-5-6-11(18-10)12(16)17-4/h5-6,9,14-15H,7-8H2,1-4H3
InChIKeyBKKHOBIPPKRBDC-UHFFFAOYSA-N
XLogP1.74
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-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

methyl 5-[1-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]ethyl]furan-2-carboxylate
CID 106278498
methyl 5-[1-[(2-hydroxy-2-methylpentyl)amino]ethyl]furan-2-carboxylate
CID 106294446
methyl 5-[1-(2,2,3,3-tetrafluoropropylamino)ethyl]furan-2-carboxylate
CID 114169679
methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate
CID 103261934
methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate
CID 103251131
methyl 5-[1-(3-ethylpentan-3-ylamino)ethyl]furan-2-carboxylate
CID 103253848
methyl 5-[1-(2-ethoxyethylamino)ethyl]furan-2-carboxylate
CID 103230134
methyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate
CID 114159289
methyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate
CID 103235987
methyl 5-[1-(2-phenylpropylamino)ethyl]furan-2-carboxylate
CID 103265575
methyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate
CID 103266742
methyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate
CID 103244793

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate (CID 103260398) is methyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)NCC(C)(C)CO)o1.
What is the InChIKey of methyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate?
The InChIKey is BKKHOBIPPKRBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9(14-7-13(2,3)8-15)10-5-6-11(18-10)12(16)17-4/h5-6,9,14-15H,7-8H2,1-4H3.
What are the key properties of methyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate?
methyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate is sourced from PubChem (CID 103260398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).