methyl (2R)-2-(1-hydroxycyclopentyl)oxy-4-(2-methylphenyl)butanoate

C17H24O4 — CID 144861759

IUPACmethyl (2R)-2-(1-hydroxycyclopentyl)oxy-4-(2-methylphenyl)butanoate
SMILESCOC(=O)[C@@H](CCc1ccccc1C)OC1(O)CCCC1
InChIInChI=1S/C17H24O4/c1-13-7-3-4-8-14(13)9-10-15(16(18)20-2)21-17(19)11-5-6-12-17/h3-4,7-8,15,19H,5-6,9-12H2,1-2H3/t15-/m1/s1
InChIKeyJPPOJQROFRBAIM-OAHLLOKOSA-N
MW292.38 g/mol
LogP2.75
Rot. Bonds6

About methyl (2R)-2-(1-hydroxycyclopentyl)oxy-4-(2-methylphenyl)butanoate

methyl (2R)-2-(1-hydroxycyclopentyl)oxy-4-(2-methylphenyl)butanoate (PubChem CID 144861759) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl (2R)-2-(1-hydroxycyclopentyl)oxy-4-(2-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(1-hydroxycyclopentyl)oxy-4-(2-methylphenyl)butanoate
PubChem CID144861759
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namemethyl (2R)-2-(1-hydroxycyclopentyl)oxy-4-(2-methylphenyl)butanoate
SMILESCOC(=O)[C@@H](CCc1ccccc1C)OC1(O)CCCC1
InChIInChI=1S/C17H24O4/c1-13-7-3-4-8-14(13)9-10-15(16(18)20-2)21-17(19)11-5-6-12-17/h3-4,7-8,15,19H,5-6,9-12H2,1-2H3/t15-/m1/s1
InChIKeyJPPOJQROFRBAIM-OAHLLOKOSA-N
XLogP2.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S)-3-(1-hydroxycyclopentyl)oxy-2-methyl-3-(2-methylphenyl)propanoate
CID 144861695
3-amino-2-methoxy-N-[2-(2-methylphenyl)ethyl]propanamide
CID 106113152
methyl (2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butanoate
CID 144861679
N,N,2-trimethyl-4-(2-methylphenyl)butanamide
CID 155475611
methyl 2-[(2-methylphenyl)methylamino]butanoate
CID 115353062
N-[(1-hydroxycyclopentyl)methyl]-4-(2-methylphenyl)butanamide
CID 110427466
1-(3,3-dimethoxypropyl)-2-methylbenzene
CID 102208154
1-[2-(2-methylphenyl)ethyl]cyclopentan-1-amine
CID 115074223
2-methoxy-N-[1-(2-methylphenyl)cyclopropyl]butanamide
CID 131913167
1-amino-N-[(2-methylphenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119270631
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
N-methoxy-4-(2-methylphenyl)butanamide
CID 110611839

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(1-hydroxycyclopentyl)oxy-4-(2-methylphenyl)butanoate?
The IUPAC name of methyl (2R)-2-(1-hydroxycyclopentyl)oxy-4-(2-methylphenyl)butanoate (CID 144861759) is methyl (2R)-2-(1-hydroxycyclopentyl)oxy-4-(2-methylphenyl)butanoate.
What is the SMILES notation for methyl (2R)-2-(1-hydroxycyclopentyl)oxy-4-(2-methylphenyl)butanoate?
The canonical SMILES for methyl (2R)-2-(1-hydroxycyclopentyl)oxy-4-(2-methylphenyl)butanoate is COC(=O)[C@@H](CCc1ccccc1C)OC1(O)CCCC1.
What is the InChIKey of methyl (2R)-2-(1-hydroxycyclopentyl)oxy-4-(2-methylphenyl)butanoate?
The InChIKey is JPPOJQROFRBAIM-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24O4/c1-13-7-3-4-8-14(13)9-10-15(16(18)20-2)21-17(19)11-5-6-12-17/h3-4,7-8,15,19H,5-6,9-12H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl (2R)-2-(1-hydroxycyclopentyl)oxy-4-(2-methylphenyl)butanoate?
methyl (2R)-2-(1-hydroxycyclopentyl)oxy-4-(2-methylphenyl)butanoate has a molecular weight of 292.38 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(1-hydroxycyclopentyl)oxy-4-(2-methylphenyl)butanoate is sourced from PubChem (CID 144861759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).