methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate

C15H23NO3 — CID 171270832

IUPACmethyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate
SMILESCOC(=O)c1cccc([C@H](N)[C@H](O)CCC(C)C)c1
InChIInChI=1S/C15H23NO3/c1-10(2)7-8-13(17)14(16)11-5-4-6-12(9-11)15(18)19-3/h4-6,9-10,13-14,17H,7-8,16H2,1-3H3/t13-,14+/m1/s1
InChIKeyLFFAVBLMQYDUCP-KGLIPLIRSA-N
MW265.35 g/mol
LogP2.27
Rot. Bonds6

About methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate

methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate (PubChem CID 171270832) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate
PubChem CID171270832
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namemethyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate
SMILESCOC(=O)c1cccc([C@H](N)[C@H](O)CCC(C)C)c1
InChIInChI=1S/C15H23NO3/c1-10(2)7-8-13(17)14(16)11-5-4-6-12(9-11)15(18)19-3/h4-6,9-10,13-14,17H,7-8,16H2,1-3H3/t13-,14+/m1/s1
InChIKeyLFFAVBLMQYDUCP-KGLIPLIRSA-N
XLogP2.27
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride
CID 171270789
methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride
CID 171213775
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate
CID 171250947
methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate
CID 171213747
methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171244216
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171250948
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol
CID 171260899
(1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol
CID 171269761
(1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol
CID 171268457
methyl 3-[(1R)-1-amino-3-fluoropropyl]benzoate
CID 171213755
methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate
CID 171233380

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate?
The IUPAC name of methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate (CID 171270832) is methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate.
What is the SMILES notation for methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate?
The canonical SMILES for methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate is COC(=O)c1cccc([C@H](N)[C@H](O)CCC(C)C)c1.
What is the InChIKey of methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate?
The InChIKey is LFFAVBLMQYDUCP-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10(2)7-8-13(17)14(16)11-5-4-6-12(9-11)15(18)19-3/h4-6,9-10,13-14,17H,7-8,16H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate?
methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate has a molecular weight of 265.35 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate is sourced from PubChem (CID 171270832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).