methyl (3S)-3-amino-3-(furan-3-yl)-2,2-dimethylpropanoate

C10H15NO3 — CID 171250455

IUPACmethyl (3S)-3-amino-3-(furan-3-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccoc1
InChIInChI=1S/C10H15NO3/c1-10(2,9(12)13-3)8(11)7-4-5-14-6-7/h4-6,8H,11H2,1-3H3/t8-/m0/s1
InChIKeyZQFSKVHGTDYXJQ-QMMMGPOBSA-N
MW197.23 g/mol
LogP1.48
Rot. Bonds3

About methyl (3S)-3-amino-3-(furan-3-yl)-2,2-dimethylpropanoate

methyl (3S)-3-amino-3-(furan-3-yl)-2,2-dimethylpropanoate (PubChem CID 171250455) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(furan-3-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(furan-3-yl)-2,2-dimethylpropanoate
PubChem CID171250455
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namemethyl (3S)-3-amino-3-(furan-3-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccoc1
InChIInChI=1S/C10H15NO3/c1-10(2,9(12)13-3)8(11)7-4-5-14-6-7/h4-6,8H,11H2,1-3H3/t8-/m0/s1
InChIKeyZQFSKVHGTDYXJQ-QMMMGPOBSA-N
XLogP1.48
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-amino-2-(furan-3-yl)acetate
CID 130841442
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171243855
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
CID 116940287
methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate
CID 171245582
methyl (3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propanoate
CID 171252016
methyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate
CID 171251635
methyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate
CID 116940309
methyl (3R)-3-amino-3-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate
CID 171240829
methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate
CID 171239221
methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171248716

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(furan-3-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-amino-3-(furan-3-yl)-2,2-dimethylpropanoate (CID 171250455) is methyl (3S)-3-amino-3-(furan-3-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(furan-3-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(furan-3-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@@H](N)c1ccoc1.
What is the InChIKey of methyl (3S)-3-amino-3-(furan-3-yl)-2,2-dimethylpropanoate?
The InChIKey is ZQFSKVHGTDYXJQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15NO3/c1-10(2,9(12)13-3)8(11)7-4-5-14-6-7/h4-6,8H,11H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(furan-3-yl)-2,2-dimethylpropanoate?
methyl (3S)-3-amino-3-(furan-3-yl)-2,2-dimethylpropanoate has a molecular weight of 197.23 g/mol, XLogP of 1.48, 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-3-(furan-3-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 171250455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).