methyl 3-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carboxylate

C13H21NO4 — CID 113350256

IUPACmethyl 3-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNC(C)(C)C(C)(C)O
InChIInChI=1S/C13H21NO4/c1-12(2,13(3,4)16)14-8-9-6-7-18-10(9)11(15)17-5/h6-7,14,16H,8H2,1-5H3
InChIKeyVBXKCCSGSQQFSG-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.71
Rot. Bonds5

About methyl 3-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carboxylate

methyl 3-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carboxylate (PubChem CID 113350256) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl 3-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carboxylate
PubChem CID113350256
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl 3-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNC(C)(C)C(C)(C)O
InChIInChI=1S/C13H21NO4/c1-12(2,13(3,4)16)14-8-9-6-7-18-10(9)11(15)17-5/h6-7,14,16H,8H2,1-5H3
InChIKeyVBXKCCSGSQQFSG-UHFFFAOYSA-N
XLogP1.71
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate
CID 113352553
methyl 3-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]furan-2-carboxylate
CID 43234477
methyl 3-[(1,3-dihydroxypropan-2-ylamino)methyl]furan-2-carboxylate
CID 65315678
methyl 3-[(2-methoxycarbonylanilino)methyl]furan-2-carboxylate
CID 43774551
methyl 3-[(2-ethylanilino)methyl]furan-2-carboxylate
CID 43425518
methyl 3-[(cyclopentylmethylamino)methyl]furan-2-carboxylate
CID 43775570
methyl 3-[[2-(dimethylamino)ethylamino]methyl]furan-2-carboxylate
CID 43424817
methyl 3-[[(4-ethylphenyl)methylamino]methyl]furan-2-carboxylate
CID 103827308
methyl 3-[[(2-tert-butylcyclohexyl)amino]methyl]furan-2-carboxylate
CID 43435730
methyl 3-[[[2-(methanesulfonamido)-2-methylpropyl]amino]methyl]furan-2-carboxylate
CID 63858594
methyl 3-[(4-propylanilino)methyl]furan-2-carboxylate
CID 43425046
methyl 3-[(2,2,3,3-tetrafluoropropylamino)methyl]furan-2-carboxylate
CID 103529404

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carboxylate (CID 113350256) is methyl 3-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carboxylate is COC(=O)c1occc1CNC(C)(C)C(C)(C)O.
What is the InChIKey of methyl 3-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carboxylate?
The InChIKey is VBXKCCSGSQQFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-12(2,13(3,4)16)14-8-9-6-7-18-10(9)11(15)17-5/h6-7,14,16H,8H2,1-5H3.
What are the key properties of methyl 3-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carboxylate?
methyl 3-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 113350256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).