methyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate

C13H18ClNO3 — CID 82347944

IUPACmethyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate
SMILESCNC(CCC(=O)OC)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO3/c1-15-11(7-8-12(16)18-2)13(17)9-3-5-10(14)6-4-9/h3-6,11,13,15,17H,7-8H2,1-2H3
InChIKeyLUVINCGRYDQBRZ-UHFFFAOYSA-N
MW271.74 g/mol
LogP1.91
Rot. Bonds6

About methyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate

methyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate (PubChem CID 82347944) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate
PubChem CID82347944
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Namemethyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate
SMILESCNC(CCC(=O)OC)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO3/c1-15-11(7-8-12(16)18-2)13(17)9-3-5-10(14)6-4-9/h3-6,11,13,15,17H,7-8H2,1-2H3
InChIKeyLUVINCGRYDQBRZ-UHFFFAOYSA-N
XLogP1.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(4-ethylphenyl)-5-hydroxy-4-(methylamino)pentanoate
CID 82347788
methyl 5-(4-fluoro-3-methylphenyl)-5-hydroxy-4-(methylamino)pentanoate
CID 82349042
methyl 4-(tert-butylamino)-5-hydroxy-5-(4-methylphenyl)pentanoate
CID 82347574
methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate
CID 82347914
5-(4-chlorophenyl)-5-hydroxy-4-(propan-2-ylamino)pentanoic acid
CID 82347917
methyl 5-hydroxy-5-(4-methoxyphenyl)-4-(propylamino)pentanoate
CID 82348400
methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate
CID 81355093
5-(4-tert-butylphenyl)-5-hydroxy-4-(methylamino)pentanoic acid
CID 82348185
methyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate
CID 82347572
methyl 4-(cyclopropylamino)-5-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 82348405
methyl 5-hydroxy-5-(4-methoxy-2-methylphenyl)-4-(methylamino)pentanoate
CID 82349885
5-hydroxy-4-(methylamino)-5-(4-propoxyphenyl)pentanoic acid
CID 82348478

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate?
The IUPAC name of methyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate (CID 82347944) is methyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate is CNC(CCC(=O)OC)C(O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate?
The InChIKey is LUVINCGRYDQBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-15-11(7-8-12(16)18-2)13(17)9-3-5-10(14)6-4-9/h3-6,11,13,15,17H,7-8H2,1-2H3.
What are the key properties of methyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate?
methyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate has a molecular weight of 271.74 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate is sourced from PubChem (CID 82347944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).