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

C18H25NO3 — CID 127044809

IUPACmethyl 2-[(1S,3S)-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate
SMILESCOC(=O)C[C@@H]1Cc2ccccc2[C@H](CCN2CCCC2)O1
InChIInChI=1S/C18H25NO3/c1-21-18(20)13-15-12-14-6-2-3-7-16(14)17(22-15)8-11-19-9-4-5-10-19/h2-3,6-7,15,17H,4-5,8-13H2,1H3/t15-,17-/m0/s1
InChIKeyKNIODBCJGDWXDF-RDJZCZTQSA-N
MW303.40 g/mol
LogP2.72
Rot. Bonds5

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

methyl 2-[(1S,3S)-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate (PubChem CID 127044809) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is methyl 2-[(1S,3S)-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3S)-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate
PubChem CID127044809
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namemethyl 2-[(1S,3S)-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate
SMILESCOC(=O)C[C@@H]1Cc2ccccc2[C@H](CCN2CCCC2)O1
InChIInChI=1S/C18H25NO3/c1-21-18(20)13-15-12-14-6-2-3-7-16(14)17(22-15)8-11-19-9-4-5-10-19/h2-3,6-7,15,17H,4-5,8-13H2,1H3/t15-,17-/m0/s1
InChIKeyKNIODBCJGDWXDF-RDJZCZTQSA-N
XLogP2.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.72
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-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate?
The IUPAC name of methyl 2-[(1S,3S)-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate (CID 127044809) is methyl 2-[(1S,3S)-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3S)-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3S)-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate is COC(=O)C[C@@H]1Cc2ccccc2[C@H](CCN2CCCC2)O1.
What is the InChIKey of methyl 2-[(1S,3S)-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate?
The InChIKey is KNIODBCJGDWXDF-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H25NO3/c1-21-18(20)13-15-12-14-6-2-3-7-16(14)17(22-15)8-11-19-9-4-5-10-19/h2-3,6-7,15,17H,4-5,8-13H2,1H3/t15-,17-/m0/s1.
What are the key properties of methyl 2-[(1S,3S)-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate?
methyl 2-[(1S,3S)-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate has a molecular weight of 303.40 g/mol, XLogP of 2.72, 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-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isochromen-3-yl]acetate is sourced from PubChem (CID 127044809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).