tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate

C14H21NO3 — CID 54039799

IUPACtert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate
SMILESCOc1cccc([C@@H](N)CC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-13(16)9-12(15)10-6-5-7-11(8-10)17-4/h5-8,12H,9,15H2,1-4H3/t12-/m0/s1
InChIKeyLLNGPROUJOITTR-LBPRGKRZSA-N
MW251.33 g/mol
LogP2.43
Rot. Bonds4

About tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate

tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate (PubChem CID 54039799) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate
PubChem CID54039799
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate
SMILESCOc1cccc([C@@H](N)CC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-13(16)9-12(15)10-6-5-7-11(8-10)17-4/h5-8,12H,9,15H2,1-4H3/t12-/m0/s1
InChIKeyLLNGPROUJOITTR-LBPRGKRZSA-N
XLogP2.43
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-amino-3-(3-phenylphenyl)propanoate
CID 90850657
tert-butyl N-[2-amino-2-(3-methoxyphenyl)ethyl]carbamate;hydrochloride
CID 86767626
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
tert-butyl 3-amino-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate
CID 135367498
3-methoxy-1-(3-methoxyphenyl)-3-methylbutan-1-amine
CID 103024842
[2-amino-2-(3-methoxyphenyl)ethyl]-tert-butylcarbamic acid
CID 89499594
methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243091
tert-butyl (3R)-3-amino-3-(4-phenylphenyl)propanoate
CID 131888301
methyl (3R)-3-amino-3-(3-ethoxyphenyl)propanoate;hydrochloride
CID 171248203
ethyl (3S)-3-amino-3-[3-methoxy-5-(3-methoxyphenyl)phenyl]propanoate
CID 140935488
tert-butyl (3R)-3-amino-3-(3,5-dichlorophenyl)propanoate
CID 131875698
(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010245

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate?
The IUPAC name of tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate (CID 54039799) is tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate.
What is the SMILES notation for tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate?
The canonical SMILES for tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate is COc1cccc([C@@H](N)CC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate?
The InChIKey is LLNGPROUJOITTR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)18-13(16)9-12(15)10-6-5-7-11(8-10)17-4/h5-8,12H,9,15H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate?
tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate has a molecular weight of 251.33 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate is sourced from PubChem (CID 54039799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).