methyl (2R)-2-(5-fluoro-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-7-yl)-2-piperidin-4-ylacetate

C20H28FNO4 — CID 178162954

IUPACmethyl (2R)-2-(5-fluoro-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-7-yl)-2-piperidin-4-ylacetate
SMILESCOC(=O)[C@@H](c1cc2c(c(F)c1OC)CC(C)(C)CO2)C1CCNCC1
InChIInChI=1S/C20H28FNO4/c1-20(2)10-14-15(26-11-20)9-13(18(24-3)17(14)21)16(19(23)25-4)12-5-7-22-8-6-12/h9,12,16,22H,5-8,10-11H2,1-4H3/t16-/m1/s1
InChIKeyOSPBFJRQLCRMFI-MRXNPFEDSA-N
MW365.45 g/mol
LogP3.05
Rot. Bonds4

About methyl (2R)-2-(5-fluoro-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-7-yl)-2-piperidin-4-ylacetate

methyl (2R)-2-(5-fluoro-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-7-yl)-2-piperidin-4-ylacetate (PubChem CID 178162954) has the molecular formula C20H28FNO4 and a molecular weight of 365.45 g/mol. Its IUPAC name is methyl (2R)-2-(5-fluoro-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-7-yl)-2-piperidin-4-ylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-(5-fluoro-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-7-yl)-2-piperidin-4-ylacetate
PubChem CID178162954
Molecular FormulaC20H28FNO4
Molecular Weight365.45 g/mol
Exact Mass365.20
IUPAC Namemethyl (2R)-2-(5-fluoro-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-7-yl)-2-piperidin-4-ylacetate
SMILESCOC(=O)[C@@H](c1cc2c(c(F)c1OC)CC(C)(C)CO2)C1CCNCC1
InChIInChI=1S/C20H28FNO4/c1-20(2)10-14-15(26-11-20)9-13(18(24-3)17(14)21)16(19(23)25-4)12-5-7-22-8-6-12/h9,12,16,22H,5-8,10-11H2,1-4H3/t16-/m1/s1
InChIKeyOSPBFJRQLCRMFI-MRXNPFEDSA-N
XLogP3.05
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(5-fluoro-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-7-yl)-2-piperidin-4-ylacetate?
The IUPAC name of methyl (2R)-2-(5-fluoro-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-7-yl)-2-piperidin-4-ylacetate (CID 178162954) is methyl (2R)-2-(5-fluoro-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-7-yl)-2-piperidin-4-ylacetate.
What is the SMILES notation for methyl (2R)-2-(5-fluoro-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-7-yl)-2-piperidin-4-ylacetate?
The canonical SMILES for methyl (2R)-2-(5-fluoro-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-7-yl)-2-piperidin-4-ylacetate is COC(=O)[C@@H](c1cc2c(c(F)c1OC)CC(C)(C)CO2)C1CCNCC1.
What is the InChIKey of methyl (2R)-2-(5-fluoro-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-7-yl)-2-piperidin-4-ylacetate?
The InChIKey is OSPBFJRQLCRMFI-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28FNO4/c1-20(2)10-14-15(26-11-20)9-13(18(24-3)17(14)21)16(19(23)25-4)12-5-7-22-8-6-12/h9,12,16,22H,5-8,10-11H2,1-4H3/t16-/m1/s1.
What are the key properties of methyl (2R)-2-(5-fluoro-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-7-yl)-2-piperidin-4-ylacetate?
methyl (2R)-2-(5-fluoro-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-7-yl)-2-piperidin-4-ylacetate has a molecular weight of 365.45 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(5-fluoro-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-7-yl)-2-piperidin-4-ylacetate is sourced from PubChem (CID 178162954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).