methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate

C13H19NO2 — CID 171213747

IUPACmethyl 3-[(1R)-1-amino-3-methylbutyl]benzoate
SMILESCOC(=O)c1cccc([C@H](N)CC(C)C)c1
InChIInChI=1S/C13H19NO2/c1-9(2)7-12(14)10-5-4-6-11(8-10)13(15)16-3/h4-6,8-9,12H,7,14H2,1-3H3/t12-/m1/s1
InChIKeySISXGWDMZXCEGX-GFCCVEGCSA-N
MW221.30 g/mol
LogP2.52
Rot. Bonds4

About methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate

methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate (PubChem CID 171213747) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1R)-1-amino-3-methylbutyl]benzoate
PubChem CID171213747
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl 3-[(1R)-1-amino-3-methylbutyl]benzoate
SMILESCOC(=O)c1cccc([C@H](N)CC(C)C)c1
InChIInChI=1S/C13H19NO2/c1-9(2)7-12(14)10-5-4-6-11(8-10)13(15)16-3/h4-6,8-9,12H,7,14H2,1-3H3/t12-/m1/s1
InChIKeySISXGWDMZXCEGX-GFCCVEGCSA-N
XLogP2.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride
CID 171213775
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
methyl 3-[(1R)-1-amino-3-fluoropropyl]benzoate
CID 171213755
methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate
CID 171233380
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride
CID 171213742
methyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride
CID 171260170
methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171233377
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776
methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate
CID 171270832

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate?
The IUPAC name of methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate (CID 171213747) is methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate.
What is the SMILES notation for methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate?
The canonical SMILES for methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate is COC(=O)c1cccc([C@H](N)CC(C)C)c1.
What is the InChIKey of methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate?
The InChIKey is SISXGWDMZXCEGX-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)7-12(14)10-5-4-6-11(8-10)13(15)16-3/h4-6,8-9,12H,7,14H2,1-3H3/t12-/m1/s1.
What are the key properties of methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate?
methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate has a molecular weight of 221.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate is sourced from PubChem (CID 171213747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).