methyl 2,2-dimethyl-3-[(3-methylfuran-2-yl)methylamino]propanoate

C12H19NO3 — CID 75501532

IUPACmethyl 2,2-dimethyl-3-[(3-methylfuran-2-yl)methylamino]propanoate
SMILESCOC(=O)C(C)(C)CNCc1occc1C
InChIInChI=1S/C12H19NO3/c1-9-5-6-16-10(9)7-13-8-12(2,3)11(14)15-4/h5-6,13H,7-8H2,1-4H3
InChIKeyWHEZWSXNPBRIES-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.88
Rot. Bonds5

About methyl 2,2-dimethyl-3-[(3-methylfuran-2-yl)methylamino]propanoate

methyl 2,2-dimethyl-3-[(3-methylfuran-2-yl)methylamino]propanoate (PubChem CID 75501532) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[(3-methylfuran-2-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[(3-methylfuran-2-yl)methylamino]propanoate
PubChem CID75501532
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl 2,2-dimethyl-3-[(3-methylfuran-2-yl)methylamino]propanoate
SMILESCOC(=O)C(C)(C)CNCc1occc1C
InChIInChI=1S/C12H19NO3/c1-9-5-6-16-10(9)7-13-8-12(2,3)11(14)15-4/h5-6,13H,7-8H2,1-4H3
InChIKeyWHEZWSXNPBRIES-UHFFFAOYSA-N
XLogP1.88
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3-methylfuran-2-yl)methylamino]methyl]pentan-3-ol
CID 111466539
2-methyl-2-[[(3-methylfuran-2-yl)methylamino]methyl]butan-1-ol
CID 115751882
methyl 3-[(5-ethylfuran-2-yl)methylamino]-2,2-dimethylpropanoate
CID 113372076
N-tert-butyl-3-[(3-methylfuran-2-yl)methylamino]propanamide
CID 113243125
2,2,4-trimethyl-N-[(3-methylfuran-2-yl)methyl]pentan-1-amine;hydrochloride
CID 115683798
methyl 2,2-dimethyl-3-[(6-methyl-2-pyridinyl)methylamino]propanoate
CID 79623760
2-[[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]-1H-pyrrole-3-carboxylic acid
CID 114285428
(2R)-1-[(3-methylfuran-2-yl)methylamino]propan-2-ol
CID 103884242
5,5-dimethyl-N-[(3-methylfuran-2-yl)methyl]hexan-1-amine
CID 115653275
3,5-dimethoxy-N-[(3-methylfuran-2-yl)methyl]aniline
CID 113242993
methyl 3-[(3,5-difluorophenyl)methylamino]-2,2-dimethylpropanoate
CID 86784839
methyl 2,2-dimethyl-3-(naphthalen-1-ylmethylamino)propanoate
CID 79623968

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[(3-methylfuran-2-yl)methylamino]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[(3-methylfuran-2-yl)methylamino]propanoate (CID 75501532) is methyl 2,2-dimethyl-3-[(3-methylfuran-2-yl)methylamino]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[(3-methylfuran-2-yl)methylamino]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[(3-methylfuran-2-yl)methylamino]propanoate is COC(=O)C(C)(C)CNCc1occc1C.
What is the InChIKey of methyl 2,2-dimethyl-3-[(3-methylfuran-2-yl)methylamino]propanoate?
The InChIKey is WHEZWSXNPBRIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-9-5-6-16-10(9)7-13-8-12(2,3)11(14)15-4/h5-6,13H,7-8H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-[(3-methylfuran-2-yl)methylamino]propanoate?
methyl 2,2-dimethyl-3-[(3-methylfuran-2-yl)methylamino]propanoate has a molecular weight of 225.29 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[(3-methylfuran-2-yl)methylamino]propanoate is sourced from PubChem (CID 75501532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).