methyl 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoate

C13H19NO3 — CID 171250953

IUPACmethyl 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoate
SMILESCOC(=O)c1cccc([C@H](N)C(C)(C)CO)c1
InChIInChI=1S/C13H19NO3/c1-13(2,8-15)11(14)9-5-4-6-10(7-9)12(16)17-3/h4-7,11,15H,8,14H2,1-3H3/t11-/m0/s1
InChIKeyZOULJZKYAZMDSA-NSHDSACASA-N
MW237.30 g/mol
LogP1.49
Rot. Bonds4

About methyl 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoate

methyl 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoate (PubChem CID 171250953) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoate
PubChem CID171250953
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoate
SMILESCOC(=O)c1cccc([C@H](N)C(C)(C)CO)c1
InChIInChI=1S/C13H19NO3/c1-13(2,8-15)11(14)9-5-4-6-10(7-9)12(16)17-3/h4-7,11,15H,8,14H2,1-3H3/t11-/m0/s1
InChIKeyZOULJZKYAZMDSA-NSHDSACASA-N
XLogP1.49
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
CID 66511365
methyl 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171250944
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
(3R)-3-amino-3-(3-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 171239631
methyl 3-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzoate;hydrochloride
CID 171190272
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate
CID 171250947
methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate
CID 171213747
methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate
CID 171233380
methyl 3-[(1R)-1-amino-3-fluoropropyl]benzoate
CID 171213755

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoate?
The IUPAC name of methyl 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoate (CID 171250953) is methyl 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoate.
What is the SMILES notation for methyl 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoate?
The canonical SMILES for methyl 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoate is COC(=O)c1cccc([C@H](N)C(C)(C)CO)c1.
What is the InChIKey of methyl 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoate?
The InChIKey is ZOULJZKYAZMDSA-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,8-15)11(14)9-5-4-6-10(7-9)12(16)17-3/h4-7,11,15H,8,14H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoate?
methyl 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoate has a molecular weight of 237.30 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoate is sourced from PubChem (CID 171250953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).