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

C11H17ClNO3- — CID 53314358

IUPACmethyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate chloride
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/p-1
InChIKeyOTYZBYXMUWLJJB-UHFFFAOYSA-M
MW246.71 g/mol
LogP-1.04
Rot. Bonds5

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

methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate chloride (PubChem CID 53314358) has the molecular formula C11H17ClNO3- and a molecular weight of 246.71 g/mol. Its IUPAC name is methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate chloride.

Molecular Properties

Compound Namemethyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate chloride
PubChem CID53314358
Molecular FormulaC11H17ClNO3-
Molecular Weight246.71 g/mol
Exact Mass246.09
IUPAC Namemethyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate chloride
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/p-1
InChIKeyOTYZBYXMUWLJJB-UHFFFAOYSA-M
XLogP-1.04
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.71
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(1,3-dihydroxypropan-2-ylamino)methyl]furan-2-carboxylate
CID 65314992
methyl 5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]furan-2-carboxylate
CID 81405878
methyl 5-[(1-phenylpropylamino)methyl]furan-2-carboxylate
CID 62304868
methyl 5-[(ethoxyamino)methyl]furan-2-carboxylate
CID 115279422
methyl 5-[[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]methyl]furan-2-carboxylate
CID 60931463
methyl 5-[(dicyclopropylmethylamino)methyl]furan-2-carboxylate
CID 43234866
methyl 5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylate
CID 81367481
methyl 5-[[[(2R)-2-hydroxypropyl]amino]methyl]furan-2-carboxylate
CID 103923855
methyl 5-(methylaminomethyl)furan-2-carboxylate;hydrochloride
CID 86812264
methyl 5-[[1-(2-methoxyphenyl)ethylamino]methyl]furan-2-carboxylate
CID 43218635
methyl 5-[(1-thiophen-2-ylethylamino)methyl]furan-2-carboxylate
CID 43222470
methyl 5-[[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]methyl]furan-2-carboxylate
CID 115628854

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate chloride?
The IUPAC name of methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate chloride (CID 53314358) is methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate chloride.
What is the SMILES notation for methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate chloride?
The canonical SMILES for methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate chloride is CCC(C)NCc1ccc(C(=O)OC)o1.[Cl-].
What is the InChIKey of methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate chloride?
The InChIKey is OTYZBYXMUWLJJB-UHFFFAOYSA-M. 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/p-1.
What are the key properties of methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate chloride?
methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate chloride has a molecular weight of 246.71 g/mol, XLogP of -1.04, 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 chloride is sourced from PubChem (CID 53314358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).