tert-butyl (3R)-3-amino-3-[4-(diethylamino)phenyl]propanoate

C17H28N2O2 — CID 165342440

IUPACtert-butyl (3R)-3-amino-3-[4-(diethylamino)phenyl]propanoate
SMILESCCN(CC)c1ccc([C@H](N)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H28N2O2/c1-6-19(7-2)14-10-8-13(9-11-14)15(18)12-16(20)21-17(3,4)5/h8-11,15H,6-7,12,18H2,1-5H3/t15-/m1/s1
InChIKeyJSBSTHIOEYFEHQ-OAHLLOKOSA-N
MW292.42 g/mol
LogP3.26
Rot. Bonds6

About tert-butyl (3R)-3-amino-3-[4-(diethylamino)phenyl]propanoate

tert-butyl (3R)-3-amino-3-[4-(diethylamino)phenyl]propanoate (PubChem CID 165342440) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is tert-butyl (3R)-3-amino-3-[4-(diethylamino)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-amino-3-[4-(diethylamino)phenyl]propanoate
PubChem CID165342440
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Nametert-butyl (3R)-3-amino-3-[4-(diethylamino)phenyl]propanoate
SMILESCCN(CC)c1ccc([C@H](N)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H28N2O2/c1-6-19(7-2)14-10-8-13(9-11-14)15(18)12-16(20)21-17(3,4)5/h8-11,15H,6-7,12,18H2,1-5H3/t15-/m1/s1
InChIKeyJSBSTHIOEYFEHQ-OAHLLOKOSA-N
XLogP3.26
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate
CID 165494439
methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride
CID 171242319
tert-butyl (3R)-3-amino-3-(4-phenylphenyl)propanoate
CID 131888301
tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate
CID 131875698
4-[(1R)-1-amino-2-fluoroethyl]-N,N-diethylaniline
CID 171227521
(2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate
CID 174500905
tert-butyl 3-amino-3-(3-phenylphenyl)propanoate
CID 90850657
tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate
CID 54039799
(1R)-1-[4-(diethylamino)phenyl]propane-1,3-diamine;hydrochloride
CID 171207945
4-[(1S)-1-amino-3,3,3-trifluoropropyl]-N,N-diethylaniline;hydrochloride
CID 171227547
tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate
CID 155971124
4-[(1S)-1-amino-3-methylbutyl]-N,N-diethylaniline;hydrochloride
CID 171227543

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-amino-3-[4-(diethylamino)phenyl]propanoate?
The IUPAC name of tert-butyl (3R)-3-amino-3-[4-(diethylamino)phenyl]propanoate (CID 165342440) is tert-butyl (3R)-3-amino-3-[4-(diethylamino)phenyl]propanoate.
What is the SMILES notation for tert-butyl (3R)-3-amino-3-[4-(diethylamino)phenyl]propanoate?
The canonical SMILES for tert-butyl (3R)-3-amino-3-[4-(diethylamino)phenyl]propanoate is CCN(CC)c1ccc([C@H](N)CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (3R)-3-amino-3-[4-(diethylamino)phenyl]propanoate?
The InChIKey is JSBSTHIOEYFEHQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-6-19(7-2)14-10-8-13(9-11-14)15(18)12-16(20)21-17(3,4)5/h8-11,15H,6-7,12,18H2,1-5H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-amino-3-[4-(diethylamino)phenyl]propanoate?
tert-butyl (3R)-3-amino-3-[4-(diethylamino)phenyl]propanoate has a molecular weight of 292.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-amino-3-[4-(diethylamino)phenyl]propanoate is sourced from PubChem (CID 165342440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).