methyl 2-[2-chloro-4-[[(1S,2R)-2-hydroxycyclopentyl]methyl]phenyl]propanoate

C16H21ClO3 — CID 142625776

IUPACmethyl 2-[2-chloro-4-[[(1S,2R)-2-hydroxycyclopentyl]methyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(C[C@@H]2CCC[C@H]2O)cc1Cl
InChIInChI=1S/C16H21ClO3/c1-10(16(19)20-2)13-7-6-11(9-14(13)17)8-12-4-3-5-15(12)18/h6-7,9-10,12,15,18H,3-5,8H2,1-2H3/t10?,12-,15+/m0/s1
InChIKeyUVRPMVWLMZGFLN-PMPKIWSKSA-N
MW296.79 g/mol
LogP3.32
Rot. Bonds4

About methyl 2-[2-chloro-4-[[(1S,2R)-2-hydroxycyclopentyl]methyl]phenyl]propanoate

methyl 2-[2-chloro-4-[[(1S,2R)-2-hydroxycyclopentyl]methyl]phenyl]propanoate (PubChem CID 142625776) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-[[(1S,2R)-2-hydroxycyclopentyl]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-[[(1S,2R)-2-hydroxycyclopentyl]methyl]phenyl]propanoate
PubChem CID142625776
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Namemethyl 2-[2-chloro-4-[[(1S,2R)-2-hydroxycyclopentyl]methyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(C[C@@H]2CCC[C@H]2O)cc1Cl
InChIInChI=1S/C16H21ClO3/c1-10(16(19)20-2)13-7-6-11(9-14(13)17)8-12-4-3-5-15(12)18/h6-7,9-10,12,15,18H,3-5,8H2,1-2H3/t10?,12-,15+/m0/s1
InChIKeyUVRPMVWLMZGFLN-PMPKIWSKSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-[[(1S,2R)-2-hydroxycyclopentyl]methyl]phenyl]propanoate?
The IUPAC name of methyl 2-[2-chloro-4-[[(1S,2R)-2-hydroxycyclopentyl]methyl]phenyl]propanoate (CID 142625776) is methyl 2-[2-chloro-4-[[(1S,2R)-2-hydroxycyclopentyl]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-[2-chloro-4-[[(1S,2R)-2-hydroxycyclopentyl]methyl]phenyl]propanoate?
The canonical SMILES for methyl 2-[2-chloro-4-[[(1S,2R)-2-hydroxycyclopentyl]methyl]phenyl]propanoate is COC(=O)C(C)c1ccc(C[C@@H]2CCC[C@H]2O)cc1Cl.
What is the InChIKey of methyl 2-[2-chloro-4-[[(1S,2R)-2-hydroxycyclopentyl]methyl]phenyl]propanoate?
The InChIKey is UVRPMVWLMZGFLN-PMPKIWSKSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-10(16(19)20-2)13-7-6-11(9-14(13)17)8-12-4-3-5-15(12)18/h6-7,9-10,12,15,18H,3-5,8H2,1-2H3/t10?,12-,15+/m0/s1.
What are the key properties of methyl 2-[2-chloro-4-[[(1S,2R)-2-hydroxycyclopentyl]methyl]phenyl]propanoate?
methyl 2-[2-chloro-4-[[(1S,2R)-2-hydroxycyclopentyl]methyl]phenyl]propanoate has a molecular weight of 296.79 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-[[(1S,2R)-2-hydroxycyclopentyl]methyl]phenyl]propanoate is sourced from PubChem (CID 142625776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).