methyl 4-[(1R)-1,5-diaminopentyl]benzoate

C13H20N2O2 — CID 171212670

IUPACmethyl 4-[(1R)-1,5-diaminopentyl]benzoate
SMILESCOC(=O)c1ccc([C@H](N)CCCCN)cc1
InChIInChI=1S/C13H20N2O2/c1-17-13(16)11-7-5-10(6-8-11)12(15)4-2-3-9-14/h5-8,12H,2-4,9,14-15H2,1H3/t12-/m1/s1
InChIKeyJGNRRQCYNDXWCO-GFCCVEGCSA-N
MW236.31 g/mol
LogP1.60
Rot. Bonds6

About methyl 4-[(1R)-1,5-diaminopentyl]benzoate

methyl 4-[(1R)-1,5-diaminopentyl]benzoate (PubChem CID 171212670) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 4-[(1R)-1,5-diaminopentyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1,5-diaminopentyl]benzoate
PubChem CID171212670
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Namemethyl 4-[(1R)-1,5-diaminopentyl]benzoate
SMILESCOC(=O)c1ccc([C@H](N)CCCCN)cc1
InChIInChI=1S/C13H20N2O2/c1-17-13(16)11-7-5-10(6-8-11)12(15)4-2-3-9-14/h5-8,12H,2-4,9,14-15H2,1H3/t12-/m1/s1
InChIKeyJGNRRQCYNDXWCO-GFCCVEGCSA-N
XLogP1.60
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride
CID 171212703
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate
CID 170894742
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
ethyl 4-(1-aminohexyl)benzoate
CID 57209566
propan-2-yl 4-(1-amino-6-methylheptyl)benzoate
CID 67327870
propan-2-yl 4-[(1R)-1-amino-6-methylheptyl]benzoate
CID 58353265
methyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate
CID 159493673
methyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171212679
methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride
CID 171232319
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1,5-diaminopentyl]benzoate?
The IUPAC name of methyl 4-[(1R)-1,5-diaminopentyl]benzoate (CID 171212670) is methyl 4-[(1R)-1,5-diaminopentyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-1,5-diaminopentyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-1,5-diaminopentyl]benzoate is COC(=O)c1ccc([C@H](N)CCCCN)cc1.
What is the InChIKey of methyl 4-[(1R)-1,5-diaminopentyl]benzoate?
The InChIKey is JGNRRQCYNDXWCO-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-17-13(16)11-7-5-10(6-8-11)12(15)4-2-3-9-14/h5-8,12H,2-4,9,14-15H2,1H3/t12-/m1/s1.
What are the key properties of methyl 4-[(1R)-1,5-diaminopentyl]benzoate?
methyl 4-[(1R)-1,5-diaminopentyl]benzoate has a molecular weight of 236.31 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1,5-diaminopentyl]benzoate is sourced from PubChem (CID 171212670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).