methyl 2-[(1S)-1,3-diaminopropyl]benzoate

C11H16N2O2 — CID 171230647

IUPACmethyl 2-[(1S)-1,3-diaminopropyl]benzoate
SMILESCOC(=O)c1ccccc1[C@@H](N)CCN
InChIInChI=1S/C11H16N2O2/c1-15-11(14)9-5-3-2-4-8(9)10(13)6-7-12/h2-5,10H,6-7,12-13H2,1H3/t10-/m0/s1
InChIKeyVQCRQPGKIZWTPB-JTQLQIEISA-N
MW208.26 g/mol
LogP0.82
Rot. Bonds4

About methyl 2-[(1S)-1,3-diaminopropyl]benzoate

methyl 2-[(1S)-1,3-diaminopropyl]benzoate (PubChem CID 171230647) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 2-[(1S)-1,3-diaminopropyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1,3-diaminopropyl]benzoate
PubChem CID171230647
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Namemethyl 2-[(1S)-1,3-diaminopropyl]benzoate
SMILESCOC(=O)c1ccccc1[C@@H](N)CCN
InChIInChI=1S/C11H16N2O2/c1-15-11(14)9-5-3-2-4-8(9)10(13)6-7-12/h2-5,10H,6-7,12-13H2,1H3/t10-/m0/s1
InChIKeyVQCRQPGKIZWTPB-JTQLQIEISA-N
XLogP0.82
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(1S)-1,4-diaminobutyl]benzoate
CID 171230649
methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride
CID 171230700
methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate
CID 171230692
methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate
CID 171211043
2-[(1S)-1,3-diaminopropyl]benzoic acid
CID 171220788
methyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate
CID 171313856
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride
CID 171211058
methyl 2-[(1S,2R)-1-amino-2-hydroxypentyl]benzoate;hydrochloride
CID 171270115
methyl 2-(1-aminoprop-2-enyl)benzoate
CID 55273235
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[2-(1,3-diamino-3-oxopropyl)phenyl]benzoate
CID 170876384

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1,3-diaminopropyl]benzoate?
The IUPAC name of methyl 2-[(1S)-1,3-diaminopropyl]benzoate (CID 171230647) is methyl 2-[(1S)-1,3-diaminopropyl]benzoate.
What is the SMILES notation for methyl 2-[(1S)-1,3-diaminopropyl]benzoate?
The canonical SMILES for methyl 2-[(1S)-1,3-diaminopropyl]benzoate is COC(=O)c1ccccc1[C@@H](N)CCN.
What is the InChIKey of methyl 2-[(1S)-1,3-diaminopropyl]benzoate?
The InChIKey is VQCRQPGKIZWTPB-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16N2O2/c1-15-11(14)9-5-3-2-4-8(9)10(13)6-7-12/h2-5,10H,6-7,12-13H2,1H3/t10-/m0/s1.
What are the key properties of methyl 2-[(1S)-1,3-diaminopropyl]benzoate?
methyl 2-[(1S)-1,3-diaminopropyl]benzoate has a molecular weight of 208.26 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1,3-diaminopropyl]benzoate is sourced from PubChem (CID 171230647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).