methyl (3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propanoate

C16H24N2O2 — CID 171252016

IUPACmethyl (3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H24N2O2/c1-16(2,15(19)20-3)14(17)12-6-8-13(9-7-12)18-10-4-5-11-18/h6-9,14H,4-5,10-11,17H2,1-3H3/t14-/m0/s1
InChIKeyGABJHWXGMZIJLG-AWEZNQCLSA-N
MW276.38 g/mol
LogP2.49
Rot. Bonds4

About methyl (3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propanoate

methyl (3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propanoate (PubChem CID 171252016) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl (3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propanoate
PubChem CID171252016
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl (3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H24N2O2/c1-16(2,15(19)20-3)14(17)12-6-8-13(9-7-12)18-10-4-5-11-18/h6-9,14H,4-5,10-11,17H2,1-3H3/t14-/m0/s1
InChIKeyGABJHWXGMZIJLG-AWEZNQCLSA-N
XLogP2.49
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171243855
(3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol;hydrochloride
CID 171252027
methyl (3S)-3-amino-3-(furan-3-yl)-2,2-dimethylpropanoate
CID 171250455
methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249298
methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
CID 116940287
1-[4-(azepan-1-yl)phenyl]ethanamine
CID 43188750
(3R)-3-amino-2,2-difluoro-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol
CID 171245296
methyl 2-(2-fluorophenyl)-2-(4-pyrrolidin-1-ylphenyl)acetate
CID 122228439
methyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate
CID 60781924
methyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate
CID 63179747
methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate
CID 171246949
(2R)-2-amino-2-(4-pyrrolidin-1-ylphenyl)ethanol;hydrochloride
CID 171236557

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propanoate?
The IUPAC name of methyl (3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propanoate (CID 171252016) is methyl (3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propanoate is COC(=O)C(C)(C)[C@@H](N)c1ccc(N2CCCC2)cc1.
What is the InChIKey of methyl (3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propanoate?
The InChIKey is GABJHWXGMZIJLG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,15(19)20-3)14(17)12-6-8-13(9-7-12)18-10-4-5-11-18/h6-9,14H,4-5,10-11,17H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl (3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propanoate?
methyl (3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propanoate has a molecular weight of 276.38 g/mol, XLogP of 2.49, 4 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-(4-pyrrolidin-1-ylphenyl)propanoate is sourced from PubChem (CID 171252016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).