methyl (E)-3-[(6R,7R)-7-(benzylamino)-6-(hydroxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoate

C19H22N2O3 — CID 132580480

IUPACmethyl (E)-3-[(6R,7R)-7-(benzylamino)-6-(hydroxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2n1C[C@@H](CO)[C@H]2NCc1ccccc1
InChIInChI=1S/C19H22N2O3/c1-24-18(23)10-8-16-7-9-17-19(15(13-22)12-21(16)17)20-11-14-5-3-2-4-6-14/h2-10,15,19-20,22H,11-13H2,1H3/b10-8+/t15-,19+/m0/s1
InChIKeyXGLAISMHWOWPQI-YIKFPXMYSA-N
MW326.40 g/mol
LogP2.13
Rot. Bonds6

About methyl (E)-3-[(6R,7R)-7-(benzylamino)-6-(hydroxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoate

methyl (E)-3-[(6R,7R)-7-(benzylamino)-6-(hydroxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoate (PubChem CID 132580480) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl (E)-3-[(6R,7R)-7-(benzylamino)-6-(hydroxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(6R,7R)-7-(benzylamino)-6-(hydroxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoate
PubChem CID132580480
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namemethyl (E)-3-[(6R,7R)-7-(benzylamino)-6-(hydroxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2n1C[C@@H](CO)[C@H]2NCc1ccccc1
InChIInChI=1S/C19H22N2O3/c1-24-18(23)10-8-16-7-9-17-19(15(13-22)12-21(16)17)20-11-14-5-3-2-4-6-14/h2-10,15,19-20,22H,11-13H2,1H3/b10-8+/t15-,19+/m0/s1
InChIKeyXGLAISMHWOWPQI-YIKFPXMYSA-N
XLogP2.13
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(6R,7R)-7-(benzylamino)-6-(hydroxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(6R,7R)-7-(benzylamino)-6-(hydroxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoate (CID 132580480) is methyl (E)-3-[(6R,7R)-7-(benzylamino)-6-(hydroxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(6R,7R)-7-(benzylamino)-6-(hydroxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(6R,7R)-7-(benzylamino)-6-(hydroxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2n1C[C@@H](CO)[C@H]2NCc1ccccc1.
What is the InChIKey of methyl (E)-3-[(6R,7R)-7-(benzylamino)-6-(hydroxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoate?
The InChIKey is XGLAISMHWOWPQI-YIKFPXMYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-24-18(23)10-8-16-7-9-17-19(15(13-22)12-21(16)17)20-11-14-5-3-2-4-6-14/h2-10,15,19-20,22H,11-13H2,1H3/b10-8+/t15-,19+/m0/s1.
What are the key properties of methyl (E)-3-[(6R,7R)-7-(benzylamino)-6-(hydroxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoate?
methyl (E)-3-[(6R,7R)-7-(benzylamino)-6-(hydroxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoate has a molecular weight of 326.40 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(6R,7R)-7-(benzylamino)-6-(hydroxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoate is sourced from PubChem (CID 132580480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).