methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride

C12H18ClNO3 — CID 171212703

IUPACmethyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc([C@H](N)CCCO)cc1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-16-12(15)10-6-4-9(5-7-10)11(13)3-2-8-14;/h4-7,11,14H,2-3,8,13H2,1H3;1H/t11-;/m1./s1
InChIKeyZYHQIVUVTBBELB-RFVHGSKJSA-N
MW259.73 g/mol
LogP1.67
Rot. Bonds5

About methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride

methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride (PubChem CID 171212703) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride
PubChem CID171212703
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Namemethyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc([C@H](N)CCCO)cc1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-16-12(15)10-6-4-9(5-7-10)11(13)3-2-8-14;/h4-7,11,14H,2-3,8,13H2,1H3;1H/t11-;/m1./s1
InChIKeyZYHQIVUVTBBELB-RFVHGSKJSA-N
XLogP1.67
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
methyl 4-[(1R)-1,5-diaminopentyl]benzoate
CID 171212670
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
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-[4-(1,2-diaminoethyl)phenyl]benzoate
CID 170894742
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride
CID 171217673
ethyl 4-(1-aminohexyl)benzoate
CID 57209566
1-[4-(1-amino-3-hydroxypropyl)phenyl]ethanone;hydrochloride
CID 170874850
methyl 4-[amino(iodo)methyl]benzoate
CID 140524482

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride (CID 171212703) is methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride is COC(=O)c1ccc([C@H](N)CCCO)cc1.Cl.
What is the InChIKey of methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride?
The InChIKey is ZYHQIVUVTBBELB-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c1-16-12(15)10-6-4-9(5-7-10)11(13)3-2-8-14;/h4-7,11,14H,2-3,8,13H2,1H3;1H/t11-;/m1./s1.
What are the key properties of methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride?
methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride has a molecular weight of 259.73 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride is sourced from PubChem (CID 171212703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).