methyl 2-[(1S)-1,4-diaminobutyl]benzoate

C12H18N2O2 — CID 171230649

IUPACmethyl 2-[(1S)-1,4-diaminobutyl]benzoate
SMILESCOC(=O)c1ccccc1[C@@H](N)CCCN
InChIInChI=1S/C12H18N2O2/c1-16-12(15)10-6-3-2-5-9(10)11(14)7-4-8-13/h2-3,5-6,11H,4,7-8,13-14H2,1H3/t11-/m0/s1
InChIKeyMRPRGSTUACICRN-NSHDSACASA-N
MW222.29 g/mol
LogP1.21
Rot. Bonds5

About methyl 2-[(1S)-1,4-diaminobutyl]benzoate

methyl 2-[(1S)-1,4-diaminobutyl]benzoate (PubChem CID 171230649) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is methyl 2-[(1S)-1,4-diaminobutyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1,4-diaminobutyl]benzoate
PubChem CID171230649
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namemethyl 2-[(1S)-1,4-diaminobutyl]benzoate
SMILESCOC(=O)c1ccccc1[C@@H](N)CCCN
InChIInChI=1S/C12H18N2O2/c1-16-12(15)10-6-3-2-5-9(10)11(14)7-4-8-13/h2-3,5-6,11H,4,7-8,13-14H2,1H3/t11-/m0/s1
InChIKeyMRPRGSTUACICRN-NSHDSACASA-N
XLogP1.21
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-amino-4-methylpentyl]benzoate
CID 171230692
methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate
CID 171211043
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
2-[(1S)-1,3-diaminopropyl]benzoic acid
CID 171220788
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
2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride
CID 171201264

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1,4-diaminobutyl]benzoate?
The IUPAC name of methyl 2-[(1S)-1,4-diaminobutyl]benzoate (CID 171230649) is methyl 2-[(1S)-1,4-diaminobutyl]benzoate.
What is the SMILES notation for methyl 2-[(1S)-1,4-diaminobutyl]benzoate?
The canonical SMILES for methyl 2-[(1S)-1,4-diaminobutyl]benzoate is COC(=O)c1ccccc1[C@@H](N)CCCN.
What is the InChIKey of methyl 2-[(1S)-1,4-diaminobutyl]benzoate?
The InChIKey is MRPRGSTUACICRN-NSHDSACASA-N. The full InChI is InChI=1S/C12H18N2O2/c1-16-12(15)10-6-3-2-5-9(10)11(14)7-4-8-13/h2-3,5-6,11H,4,7-8,13-14H2,1H3/t11-/m0/s1.
What are the key properties of methyl 2-[(1S)-1,4-diaminobutyl]benzoate?
methyl 2-[(1S)-1,4-diaminobutyl]benzoate has a molecular weight of 222.29 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1,4-diaminobutyl]benzoate is sourced from PubChem (CID 171230649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).