methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate

C14H21NO2 — CID 171230692

IUPACmethyl 2-[(1S)-1-amino-4-methylpentyl]benzoate
SMILESCOC(=O)c1ccccc1[C@@H](N)CCC(C)C
InChIInChI=1S/C14H21NO2/c1-10(2)8-9-13(15)11-6-4-5-7-12(11)14(16)17-3/h4-7,10,13H,8-9,15H2,1-3H3/t13-/m0/s1
InChIKeyZPMKKBGUNHUXGK-ZDUSSCGKSA-N
MW235.33 g/mol
LogP2.91
Rot. Bonds5

About methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate

methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate (PubChem CID 171230692) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-amino-4-methylpentyl]benzoate
PubChem CID171230692
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 2-[(1S)-1-amino-4-methylpentyl]benzoate
SMILESCOC(=O)c1ccccc1[C@@H](N)CCC(C)C
InChIInChI=1S/C14H21NO2/c1-10(2)8-9-13(15)11-6-4-5-7-12(11)14(16)17-3/h4-7,10,13H,8-9,15H2,1-3H3/t13-/m0/s1
InChIKeyZPMKKBGUNHUXGK-ZDUSSCGKSA-N
XLogP2.91
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(1S)-1,3-diaminopropyl]benzoate
CID 171230647
methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride
CID 171230700
methyl 2-[(1S)-1,4-diaminobutyl]benzoate
CID 171230649
methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate
CID 171211043
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
methyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate
CID 171313856
3-methylbutyl 2-(1,2-diaminoethyl)benzoate
CID 175603217
methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride
CID 171211058
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride
CID 171200975
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate?
The IUPAC name of methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate (CID 171230692) is methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate.
What is the SMILES notation for methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate?
The canonical SMILES for methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate is COC(=O)c1ccccc1[C@@H](N)CCC(C)C.
What is the InChIKey of methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate?
The InChIKey is ZPMKKBGUNHUXGK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(2)8-9-13(15)11-6-4-5-7-12(11)14(16)17-3/h4-7,10,13H,8-9,15H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate?
methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate has a molecular weight of 235.33 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate is sourced from PubChem (CID 171230692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).