methyl 4-[(R)-amino(oxan-4-yl)methyl]benzoate;hydrochloride

C14H20ClNO3 — CID 171250591

IUPACmethyl 4-[(R)-amino(oxan-4-yl)methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc([C@H](N)C2CCOCC2)cc1.Cl
InChIInChI=1S/C14H19NO3.ClH/c1-17-14(16)12-4-2-10(3-5-12)13(15)11-6-8-18-9-7-11;/h2-5,11,13H,6-9,15H2,1H3;1H/t13-;/m0./s1
InChIKeyUYLOGSZUTDSSGI-ZOWNYOTGSA-N
MW285.77 g/mol
LogP2.32
Rot. Bonds3

About methyl 4-[(R)-amino(oxan-4-yl)methyl]benzoate;hydrochloride

methyl 4-[(R)-amino(oxan-4-yl)methyl]benzoate;hydrochloride (PubChem CID 171250591) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is methyl 4-[(R)-amino(oxan-4-yl)methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(R)-amino(oxan-4-yl)methyl]benzoate;hydrochloride
PubChem CID171250591
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Namemethyl 4-[(R)-amino(oxan-4-yl)methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc([C@H](N)C2CCOCC2)cc1.Cl
InChIInChI=1S/C14H19NO3.ClH/c1-17-14(16)12-4-2-10(3-5-12)13(15)11-6-8-18-9-7-11;/h2-5,11,13H,6-9,15H2,1H3;1H/t13-;/m0./s1
InChIKeyUYLOGSZUTDSSGI-ZOWNYOTGSA-N
XLogP2.32
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(R)-amino(cyclopentyl)methyl]benzoate
CID 171212684
methyl 4-[(R)-amino(cyclohexyl)methyl]benzoate
CID 171212686
4-[(R)-amino(oxan-4-yl)methyl]phenol
CID 131289814
(S)-(4-methylphenyl)-(oxan-4-yl)methanamine
CID 94891785
(R)-oxan-4-yl-(4-propan-2-yloxyphenyl)methanamine;hydrochloride
CID 171250022
methyl 4-[1-[methyl(oxan-4-yl)amino]ethyl]benzoate
CID 143159418
methyl 3-[amino(cyclopentyl)methyl]benzoate
CID 105493090
(S)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891777
(R)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891776
(S)-(4-methoxy-3-methylphenyl)-(oxan-4-yl)methanamine
CID 171244198
(S)-(3,4-dimethylphenyl)-(oxan-4-yl)methanamine
CID 94891825
(3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine
CID 62906702

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(R)-amino(oxan-4-yl)methyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(R)-amino(oxan-4-yl)methyl]benzoate;hydrochloride (CID 171250591) is methyl 4-[(R)-amino(oxan-4-yl)methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(R)-amino(oxan-4-yl)methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(R)-amino(oxan-4-yl)methyl]benzoate;hydrochloride is COC(=O)c1ccc([C@H](N)C2CCOCC2)cc1.Cl.
What is the InChIKey of methyl 4-[(R)-amino(oxan-4-yl)methyl]benzoate;hydrochloride?
The InChIKey is UYLOGSZUTDSSGI-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H19NO3.ClH/c1-17-14(16)12-4-2-10(3-5-12)13(15)11-6-8-18-9-7-11;/h2-5,11,13H,6-9,15H2,1H3;1H/t13-;/m0./s1.
What are the key properties of methyl 4-[(R)-amino(oxan-4-yl)methyl]benzoate;hydrochloride?
methyl 4-[(R)-amino(oxan-4-yl)methyl]benzoate;hydrochloride has a molecular weight of 285.77 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(R)-amino(oxan-4-yl)methyl]benzoate;hydrochloride is sourced from PubChem (CID 171250591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).