methyl 2-[(1S,3S)-1-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate

C19H27NO3 — CID 127044952

IUPACmethyl 2-[(1S,3S)-1-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate
SMILESCOC(=O)C[C@@H]1Cc2ccccc2[C@H](CCN2CCCCC2)O1
InChIInChI=1S/C19H27NO3/c1-22-19(21)14-16-13-15-7-3-4-8-17(15)18(23-16)9-12-20-10-5-2-6-11-20/h3-4,7-8,16,18H,2,5-6,9-14H2,1H3/t16-,18-/m0/s1
InChIKeyPIACJYTWONPTEW-WMZOPIPTSA-N
MW317.43 g/mol
LogP3.11
Rot. Bonds5

About methyl 2-[(1S,3S)-1-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate

methyl 2-[(1S,3S)-1-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate (PubChem CID 127044952) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is methyl 2-[(1S,3S)-1-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3S)-1-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate
PubChem CID127044952
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Namemethyl 2-[(1S,3S)-1-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate
SMILESCOC(=O)C[C@@H]1Cc2ccccc2[C@H](CCN2CCCCC2)O1
InChIInChI=1S/C19H27NO3/c1-22-19(21)14-16-13-15-7-3-4-8-17(15)18(23-16)9-12-20-10-5-2-6-11-20/h3-4,7-8,16,18H,2,5-6,9-14H2,1H3/t16-,18-/m0/s1
InChIKeyPIACJYTWONPTEW-WMZOPIPTSA-N
XLogP3.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S)-1-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate?
The IUPAC name of methyl 2-[(1S,3S)-1-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate (CID 127044952) is methyl 2-[(1S,3S)-1-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3S)-1-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3S)-1-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate is COC(=O)C[C@@H]1Cc2ccccc2[C@H](CCN2CCCCC2)O1.
What is the InChIKey of methyl 2-[(1S,3S)-1-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate?
The InChIKey is PIACJYTWONPTEW-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H27NO3/c1-22-19(21)14-16-13-15-7-3-4-8-17(15)18(23-16)9-12-20-10-5-2-6-11-20/h3-4,7-8,16,18H,2,5-6,9-14H2,1H3/t16-,18-/m0/s1.
What are the key properties of methyl 2-[(1S,3S)-1-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate?
methyl 2-[(1S,3S)-1-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate has a molecular weight of 317.43 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3S)-1-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate is sourced from PubChem (CID 127044952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).