8-O-methyl 2-O-prop-2-enyl (2S,3S,8R)-2-methyl-3-[(E)-2-phenylethenyl]-3,5,6,7-tetrahydro-1H-pyrrolizine-2,8-dicarboxylate

C22H27NO4 — CID 102358927

IUPAC8-O-methyl 2-O-prop-2-enyl (2S,3S,8R)-2-methyl-3-[(E)-2-phenylethenyl]-3,5,6,7-tetrahydro-1H-pyrrolizine-2,8-dicarboxylate
SMILESC=CCOC(=O)[C@@]1(C)C[C@@]2(C(=O)OC)CCCN2[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C22H27NO4/c1-4-15-27-19(24)21(2)16-22(20(25)26-3)13-8-14-23(22)18(21)12-11-17-9-6-5-7-10-17/h4-7,9-12,18H,1,8,13-16H2,2-3H3/b12-11+/t18-,21-,22+/m0/s1
InChIKeyNQRLKBLHGVUIQV-ISIUUSGDSA-N
MW369.46 g/mol
LogP3.22
Rot. Bonds6

About 8-O-methyl 2-O-prop-2-enyl (2S,3S,8R)-2-methyl-3-[(E)-2-phenylethenyl]-3,5,6,7-tetrahydro-1H-pyrrolizine-2,8-dicarboxylate

8-O-methyl 2-O-prop-2-enyl (2S,3S,8R)-2-methyl-3-[(E)-2-phenylethenyl]-3,5,6,7-tetrahydro-1H-pyrrolizine-2,8-dicarboxylate (PubChem CID 102358927) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 8-O-methyl 2-O-prop-2-enyl (2S,3S,8R)-2-methyl-3-[(E)-2-phenylethenyl]-3,5,6,7-tetrahydro-1H-pyrrolizine-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-methyl 2-O-prop-2-enyl (2S,3S,8R)-2-methyl-3-[(E)-2-phenylethenyl]-3,5,6,7-tetrahydro-1H-pyrrolizine-2,8-dicarboxylate
PubChem CID102358927
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name8-O-methyl 2-O-prop-2-enyl (2S,3S,8R)-2-methyl-3-[(E)-2-phenylethenyl]-3,5,6,7-tetrahydro-1H-pyrrolizine-2,8-dicarboxylate
SMILESC=CCOC(=O)[C@@]1(C)C[C@@]2(C(=O)OC)CCCN2[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C22H27NO4/c1-4-15-27-19(24)21(2)16-22(20(25)26-3)13-8-14-23(22)18(21)12-11-17-9-6-5-7-10-17/h4-7,9-12,18H,1,8,13-16H2,2-3H3/b12-11+/t18-,21-,22+/m0/s1
InChIKeyNQRLKBLHGVUIQV-ISIUUSGDSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-O-methyl 2-O-prop-2-enyl (2S,3S,8R)-2-methyl-3-[(E)-2-phenylethenyl]-3,5,6,7-tetrahydro-1H-pyrrolizine-2,8-dicarboxylate?
The IUPAC name of 8-O-methyl 2-O-prop-2-enyl (2S,3S,8R)-2-methyl-3-[(E)-2-phenylethenyl]-3,5,6,7-tetrahydro-1H-pyrrolizine-2,8-dicarboxylate (CID 102358927) is 8-O-methyl 2-O-prop-2-enyl (2S,3S,8R)-2-methyl-3-[(E)-2-phenylethenyl]-3,5,6,7-tetrahydro-1H-pyrrolizine-2,8-dicarboxylate.
What is the SMILES notation for 8-O-methyl 2-O-prop-2-enyl (2S,3S,8R)-2-methyl-3-[(E)-2-phenylethenyl]-3,5,6,7-tetrahydro-1H-pyrrolizine-2,8-dicarboxylate?
The canonical SMILES for 8-O-methyl 2-O-prop-2-enyl (2S,3S,8R)-2-methyl-3-[(E)-2-phenylethenyl]-3,5,6,7-tetrahydro-1H-pyrrolizine-2,8-dicarboxylate is C=CCOC(=O)[C@@]1(C)C[C@@]2(C(=O)OC)CCCN2[C@H]1/C=C/c1ccccc1.
What is the InChIKey of 8-O-methyl 2-O-prop-2-enyl (2S,3S,8R)-2-methyl-3-[(E)-2-phenylethenyl]-3,5,6,7-tetrahydro-1H-pyrrolizine-2,8-dicarboxylate?
The InChIKey is NQRLKBLHGVUIQV-ISIUUSGDSA-N. The full InChI is InChI=1S/C22H27NO4/c1-4-15-27-19(24)21(2)16-22(20(25)26-3)13-8-14-23(22)18(21)12-11-17-9-6-5-7-10-17/h4-7,9-12,18H,1,8,13-16H2,2-3H3/b12-11+/t18-,21-,22+/m0/s1.
What are the key properties of 8-O-methyl 2-O-prop-2-enyl (2S,3S,8R)-2-methyl-3-[(E)-2-phenylethenyl]-3,5,6,7-tetrahydro-1H-pyrrolizine-2,8-dicarboxylate?
8-O-methyl 2-O-prop-2-enyl (2S,3S,8R)-2-methyl-3-[(E)-2-phenylethenyl]-3,5,6,7-tetrahydro-1H-pyrrolizine-2,8-dicarboxylate has a molecular weight of 369.46 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-methyl 2-O-prop-2-enyl (2S,3S,8R)-2-methyl-3-[(E)-2-phenylethenyl]-3,5,6,7-tetrahydro-1H-pyrrolizine-2,8-dicarboxylate is sourced from PubChem (CID 102358927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).