tert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate

C16H25NO2 — CID 125455376

IUPACtert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate
SMILESCc1cccc([C@H](N)C(C)(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H25NO2/c1-11-8-7-9-12(10-11)13(17)16(5,6)14(18)19-15(2,3)4/h7-10,13H,17H2,1-6H3/t13-/m0/s1
InChIKeyAURSZCQWBPWYBU-ZDUSSCGKSA-N
MW263.38 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate

tert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate (PubChem CID 125455376) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate
PubChem CID125455376
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nametert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate
SMILESCc1cccc([C@H](N)C(C)(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H25NO2/c1-11-8-7-9-12(10-11)13(17)16(5,6)14(18)19-15(2,3)4/h7-10,13H,17H2,1-6H3/t13-/m0/s1
InChIKeyAURSZCQWBPWYBU-ZDUSSCGKSA-N
XLogP3.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2,2-dimethyl-1-(3-methylphenyl)propan-1-amine
CID 93312698
(1R)-2,2-dimethyl-1-(3-methylphenyl)propan-1-amine;hydrochloride
CID 171249716
methyl (3S)-3-amino-3-(3-iodophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171249940
tert-butyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate
CID 125457244
methyl (3R)-3-amino-2,2-dimethyl-3-(3-phenylphenyl)propanoate;hydrochloride
CID 171244491
methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171250944
ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 55071318
tert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate
CID 116687910
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate
CID 165388399
tert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate
CID 140996578
tert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate
CID 81361338

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate?
The IUPAC name of tert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate (CID 125455376) is tert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate.
What is the SMILES notation for tert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate?
The canonical SMILES for tert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate is Cc1cccc([C@H](N)C(C)(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate?
The InChIKey is AURSZCQWBPWYBU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25NO2/c1-11-8-7-9-12(10-11)13(17)16(5,6)14(18)19-15(2,3)4/h7-10,13H,17H2,1-6H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate?
tert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate has a molecular weight of 263.38 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate is sourced from PubChem (CID 125455376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).