methyl 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]benzoate;hydrochloride

C16H24ClNO3 — CID 171270805

IUPACmethyl 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc([C@H](N)[C@H](O)C2CCCCC2)c1.Cl
InChIInChI=1S/C16H23NO3.ClH/c1-20-16(19)13-9-5-8-12(10-13)14(17)15(18)11-6-3-2-4-7-11;/h5,8-11,14-15,18H,2-4,6-7,17H2,1H3;1H/t14-,15+;/m0./s1
InChIKeyYRGXPNAVQZYVGR-LDXVYITESA-N
MW313.83 g/mol
LogP2.84
Rot. Bonds4

About methyl 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]benzoate;hydrochloride

methyl 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]benzoate;hydrochloride (PubChem CID 171270805) has the molecular formula C16H24ClNO3 and a molecular weight of 313.83 g/mol. Its IUPAC name is methyl 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]benzoate;hydrochloride
PubChem CID171270805
Molecular FormulaC16H24ClNO3
Molecular Weight313.83 g/mol
Exact Mass313.14
IUPAC Namemethyl 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc([C@H](N)[C@H](O)C2CCCCC2)c1.Cl
InChIInChI=1S/C16H23NO3.ClH/c1-20-16(19)13-9-5-8-12(10-13)14(17)15(18)11-6-3-2-4-7-11;/h5,8-11,14-15,18H,2-4,6-7,17H2,1H3;1H/t14-,15+;/m0./s1
InChIKeyYRGXPNAVQZYVGR-LDXVYITESA-N
XLogP2.84
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[amino(cyclopentyl)methyl]benzoate
CID 105493090
methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171244216
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171250948
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzoate
CID 139837992
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate
CID 171250947
methyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride
CID 171270789
(1S,2R)-2-amino-1-cyclopentyl-2-[3-(difluoromethoxy)phenyl]ethanol;hydrochloride
CID 171262769
(1R,2S)-2-amino-2-(3-chlorophenyl)-1-cyclohexylethanol
CID 171162235
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776
2-hydroxy-2-(3-methoxycarbonylphenyl)acetic acid
CID 91294705
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]benzoate;hydrochloride (CID 171270805) is methyl 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]benzoate;hydrochloride is COC(=O)c1cccc([C@H](N)[C@H](O)C2CCCCC2)c1.Cl.
What is the InChIKey of methyl 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]benzoate;hydrochloride?
The InChIKey is YRGXPNAVQZYVGR-LDXVYITESA-N. The full InChI is InChI=1S/C16H23NO3.ClH/c1-20-16(19)13-9-5-8-12(10-13)14(17)15(18)11-6-3-2-4-7-11;/h5,8-11,14-15,18H,2-4,6-7,17H2,1H3;1H/t14-,15+;/m0./s1.
What are the key properties of methyl 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]benzoate;hydrochloride?
methyl 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]benzoate;hydrochloride has a molecular weight of 313.83 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]benzoate;hydrochloride is sourced from PubChem (CID 171270805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).