methyl (3S)-3-amino-2,2-dimethyl-3-(5-methylfuran-2-yl)propanoate;hydrochloride

C11H18ClNO3 — CID 171243740

IUPACmethyl (3S)-3-amino-2,2-dimethyl-3-(5-methylfuran-2-yl)propanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccc(C)o1.Cl
InChIInChI=1S/C11H17NO3.ClH/c1-7-5-6-8(15-7)9(12)11(2,3)10(13)14-4;/h5-6,9H,12H2,1-4H3;1H/t9-;/m1./s1
InChIKeyMUCNVUOTSUWNOP-SBSPUUFOSA-N
MW247.72 g/mol
LogP2.21
Rot. Bonds3

About methyl (3S)-3-amino-2,2-dimethyl-3-(5-methylfuran-2-yl)propanoate;hydrochloride

methyl (3S)-3-amino-2,2-dimethyl-3-(5-methylfuran-2-yl)propanoate;hydrochloride (PubChem CID 171243740) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is methyl (3S)-3-amino-2,2-dimethyl-3-(5-methylfuran-2-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-2,2-dimethyl-3-(5-methylfuran-2-yl)propanoate;hydrochloride
PubChem CID171243740
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Namemethyl (3S)-3-amino-2,2-dimethyl-3-(5-methylfuran-2-yl)propanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccc(C)o1.Cl
InChIInChI=1S/C11H17NO3.ClH/c1-7-5-6-8(15-7)9(12)11(2,3)10(13)14-4;/h5-6,9H,12H2,1-4H3;1H/t9-;/m1./s1
InChIKeyMUCNVUOTSUWNOP-SBSPUUFOSA-N
XLogP2.21
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247825
ethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride
CID 171250473
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244026
methyl (3R)-3-amino-3-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240436
methyl (3R)-3-amino-3-(2,3-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240511
methyl (3S)-3-amino-3-(furan-3-yl)-2,2-dimethylpropanoate
CID 171250455
methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171243855
methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249298
methyl (3R)-3-amino-3-(2,3-dihydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239936
methyl 3-amino-2,2-dimethyl-3-(4-methyl-2-pyridinyl)propanoate
CID 165351369
methyl (3S)-3-amino-3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoate
CID 171241005

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-2,2-dimethyl-3-(5-methylfuran-2-yl)propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-2,2-dimethyl-3-(5-methylfuran-2-yl)propanoate;hydrochloride (CID 171243740) is methyl (3S)-3-amino-2,2-dimethyl-3-(5-methylfuran-2-yl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-2,2-dimethyl-3-(5-methylfuran-2-yl)propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-2,2-dimethyl-3-(5-methylfuran-2-yl)propanoate;hydrochloride is COC(=O)C(C)(C)[C@H](N)c1ccc(C)o1.Cl.
What is the InChIKey of methyl (3S)-3-amino-2,2-dimethyl-3-(5-methylfuran-2-yl)propanoate;hydrochloride?
The InChIKey is MUCNVUOTSUWNOP-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H17NO3.ClH/c1-7-5-6-8(15-7)9(12)11(2,3)10(13)14-4;/h5-6,9H,12H2,1-4H3;1H/t9-;/m1./s1.
What are the key properties of methyl (3S)-3-amino-2,2-dimethyl-3-(5-methylfuran-2-yl)propanoate;hydrochloride?
methyl (3S)-3-amino-2,2-dimethyl-3-(5-methylfuran-2-yl)propanoate;hydrochloride has a molecular weight of 247.72 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-2,2-dimethyl-3-(5-methylfuran-2-yl)propanoate;hydrochloride is sourced from PubChem (CID 171243740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).