methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate;hydrochloride

C11H18ClNO3 — CID 2901182

IUPACmethyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate;hydrochloride
SMILESCCC(C)NCc1ccc(C(=O)OC)o1.Cl
InChIInChI=1S/C11H17NO3.ClH/c1-4-8(2)12-7-9-5-6-10(15-9)11(13)14-3;/h5-6,8,12H,4,7H2,1-3H3;1H
InChIKeyOTYZBYXMUWLJJB-UHFFFAOYSA-N
MW247.72 g/mol
LogP2.38
Rot. Bonds5

About methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate;hydrochloride

methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate;hydrochloride (PubChem CID 2901182) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate;hydrochloride
PubChem CID2901182
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Namemethyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate;hydrochloride
SMILESCCC(C)NCc1ccc(C(=O)OC)o1.Cl
InChIInChI=1S/C11H17NO3.ClH/c1-4-8(2)12-7-9-5-6-10(15-9)11(13)14-3;/h5-6,8,12H,4,7H2,1-3H3;1H
InChIKeyOTYZBYXMUWLJJB-UHFFFAOYSA-N
XLogP2.38
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate;hydrochloride?
The IUPAC name of methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate;hydrochloride (CID 2901182) is methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate;hydrochloride is CCC(C)NCc1ccc(C(=O)OC)o1.Cl.
What is the InChIKey of methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate;hydrochloride?
The InChIKey is OTYZBYXMUWLJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3.ClH/c1-4-8(2)12-7-9-5-6-10(15-9)11(13)14-3;/h5-6,8,12H,4,7H2,1-3H3;1H.
What are the key properties of methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate;hydrochloride?
methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate;hydrochloride has a molecular weight of 247.72 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate;hydrochloride is sourced from PubChem (CID 2901182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).