methyl (2S,3S)-3-(1-hydroxycyclopentyl)oxy-2-methyl-3-(2-methylphenyl)propanoate

C17H24O4 — CID 144861695

IUPACmethyl (2S,3S)-3-(1-hydroxycyclopentyl)oxy-2-methyl-3-(2-methylphenyl)propanoate
SMILESCOC(=O)[C@@H](C)[C@H](OC1(O)CCCC1)c1ccccc1C
InChIInChI=1S/C17H24O4/c1-12-8-4-5-9-14(12)15(13(2)16(18)20-3)21-17(19)10-6-7-11-17/h4-5,8-9,13,15,19H,6-7,10-11H2,1-3H3/t13-,15-/m0/s1
InChIKeyJLRFONBDZSQFEP-ZFWWWQNUSA-N
MW292.38 g/mol
LogP3.12
Rot. Bonds5

About methyl (2S,3S)-3-(1-hydroxycyclopentyl)oxy-2-methyl-3-(2-methylphenyl)propanoate

methyl (2S,3S)-3-(1-hydroxycyclopentyl)oxy-2-methyl-3-(2-methylphenyl)propanoate (PubChem CID 144861695) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl (2S,3S)-3-(1-hydroxycyclopentyl)oxy-2-methyl-3-(2-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(1-hydroxycyclopentyl)oxy-2-methyl-3-(2-methylphenyl)propanoate
PubChem CID144861695
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namemethyl (2S,3S)-3-(1-hydroxycyclopentyl)oxy-2-methyl-3-(2-methylphenyl)propanoate
SMILESCOC(=O)[C@@H](C)[C@H](OC1(O)CCCC1)c1ccccc1C
InChIInChI=1S/C17H24O4/c1-12-8-4-5-9-14(12)15(13(2)16(18)20-3)21-17(19)10-6-7-11-17/h4-5,8-9,13,15,19H,6-7,10-11H2,1-3H3/t13-,15-/m0/s1
InChIKeyJLRFONBDZSQFEP-ZFWWWQNUSA-N
XLogP3.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.12
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 (2R)-2-(1-hydroxycyclopentyl)oxy-4-(2-methylphenyl)butanoate
CID 144861759
dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
methyl 1-[methylamino-(2-methylphenyl)methyl]cyclobutane-1-carboxylate
CID 116959124
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
methyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate
CID 143317164
1-(aminomethyl)-N-[1-(2-methylphenyl)ethyl]cyclopentane-1-carboxamide
CID 55037857
[2-methoxy-1-(2-methylphenyl)propyl] carbamate
CID 123675693
1-[[2-(dimethylamino)-2-(2-methylphenyl)acetyl]amino]cyclopentane-1-carboxamide
CID 72869919
methyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate
CID 125477072
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
methyl 3-(2-methoxyphenyl)-2-methylbutanoate
CID 121339404
methyl N-[1-(2-methylphenyl)ethyl]carbamate
CID 112683657

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(1-hydroxycyclopentyl)oxy-2-methyl-3-(2-methylphenyl)propanoate?
The IUPAC name of methyl (2S,3S)-3-(1-hydroxycyclopentyl)oxy-2-methyl-3-(2-methylphenyl)propanoate (CID 144861695) is methyl (2S,3S)-3-(1-hydroxycyclopentyl)oxy-2-methyl-3-(2-methylphenyl)propanoate.
What is the SMILES notation for methyl (2S,3S)-3-(1-hydroxycyclopentyl)oxy-2-methyl-3-(2-methylphenyl)propanoate?
The canonical SMILES for methyl (2S,3S)-3-(1-hydroxycyclopentyl)oxy-2-methyl-3-(2-methylphenyl)propanoate is COC(=O)[C@@H](C)[C@H](OC1(O)CCCC1)c1ccccc1C.
What is the InChIKey of methyl (2S,3S)-3-(1-hydroxycyclopentyl)oxy-2-methyl-3-(2-methylphenyl)propanoate?
The InChIKey is JLRFONBDZSQFEP-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H24O4/c1-12-8-4-5-9-14(12)15(13(2)16(18)20-3)21-17(19)10-6-7-11-17/h4-5,8-9,13,15,19H,6-7,10-11H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of methyl (2S,3S)-3-(1-hydroxycyclopentyl)oxy-2-methyl-3-(2-methylphenyl)propanoate?
methyl (2S,3S)-3-(1-hydroxycyclopentyl)oxy-2-methyl-3-(2-methylphenyl)propanoate has a molecular weight of 292.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(1-hydroxycyclopentyl)oxy-2-methyl-3-(2-methylphenyl)propanoate is sourced from PubChem (CID 144861695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).