benzyl 3-[1-(furan-2-yl)ethylamino]-2-methylpropanoate

C17H21NO3 — CID 106483934

IUPACbenzyl 3-[1-(furan-2-yl)ethylamino]-2-methylpropanoate
SMILESCC(CNC(C)c1ccco1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO3/c1-13(11-18-14(2)16-9-6-10-20-16)17(19)21-12-15-7-4-3-5-8-15/h3-10,13-14,18H,11-12H2,1-2H3
InChIKeyJYUGWJCUCOZWAZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.31
Rot. Bonds7

About benzyl 3-[1-(furan-2-yl)ethylamino]-2-methylpropanoate

benzyl 3-[1-(furan-2-yl)ethylamino]-2-methylpropanoate (PubChem CID 106483934) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is benzyl 3-[1-(furan-2-yl)ethylamino]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[1-(furan-2-yl)ethylamino]-2-methylpropanoate
PubChem CID106483934
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namebenzyl 3-[1-(furan-2-yl)ethylamino]-2-methylpropanoate
SMILESCC(CNC(C)c1ccco1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO3/c1-13(11-18-14(2)16-9-6-10-20-16)17(19)21-12-15-7-4-3-5-8-15/h3-10,13-14,18H,11-12H2,1-2H3
InChIKeyJYUGWJCUCOZWAZ-UHFFFAOYSA-N
XLogP3.31
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid
CID 18661239
benzyl 3-(furan-2-yl)-2-methylpropanoate
CID 132501734
benzyl (2R)-3-[(2-aminoacetyl)amino]-2-methylpropanoate
CID 22876656
benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate
CID 106484104
benzyl 2-methyl-3-(sulfamoylamino)propanoate
CID 174669521
benzyl 3-(1-methoxybutan-2-ylamino)-2-methylpropanoate
CID 106484043
benzyl 2-methyl-3-(morpholin-4-ylamino)propanoate
CID 106484119
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 2-methyl-3-(prop-2-ynylamino)propanoate
CID 106483863
ethyl 4-[1-(furan-2-yl)ethylamino]-3-hydroxybutanoate
CID 103238482
benzyl 3-(2-cyclopropylpropylamino)-2-methylpropanoate
CID 106484144

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-(furan-2-yl)ethylamino]-2-methylpropanoate?
The IUPAC name of benzyl 3-[1-(furan-2-yl)ethylamino]-2-methylpropanoate (CID 106483934) is benzyl 3-[1-(furan-2-yl)ethylamino]-2-methylpropanoate.
What is the SMILES notation for benzyl 3-[1-(furan-2-yl)ethylamino]-2-methylpropanoate?
The canonical SMILES for benzyl 3-[1-(furan-2-yl)ethylamino]-2-methylpropanoate is CC(CNC(C)c1ccco1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[1-(furan-2-yl)ethylamino]-2-methylpropanoate?
The InChIKey is JYUGWJCUCOZWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13(11-18-14(2)16-9-6-10-20-16)17(19)21-12-15-7-4-3-5-8-15/h3-10,13-14,18H,11-12H2,1-2H3.
What are the key properties of benzyl 3-[1-(furan-2-yl)ethylamino]-2-methylpropanoate?
benzyl 3-[1-(furan-2-yl)ethylamino]-2-methylpropanoate has a molecular weight of 287.36 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1-(furan-2-yl)ethylamino]-2-methylpropanoate is sourced from PubChem (CID 106483934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).