[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate

C15H23NO4 — CID 6429355

IUPAC[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)C12
InChIInChI=1S/C15H23NO4/c1-4-10(2)15(18)19-9-12-5-7-16-8-6-13(14(12)16)20-11(3)17/h5,10,13-14H,4,6-9H2,1-3H3/t10?,13-,14?/m1/s1
InChIKeyTXLFMEAPKXAGPH-IWXRYERYSA-N
MW281.35 g/mol
LogP1.52
Rot. Bonds5

About [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate

[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate (PubChem CID 6429355) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate.

Molecular Properties

Compound Name[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
PubChem CID6429355
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)C12
InChIInChI=1S/C15H23NO4/c1-4-10(2)15(18)19-9-12-5-7-16-8-6-13(14(12)16)20-11(3)17/h5,10,13-14H,4,6-9H2,1-3H3/t10?,13-,14?/m1/s1
InChIKeyTXLFMEAPKXAGPH-IWXRYERYSA-N
XLogP1.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,7aR)-2,3,5,7a-Tetrahydro-7-(hydroxymethyl)-1H-pyrrolizin-1-yl (2Z)-2-methyl-2-butenoate
CID 5281721
[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
CID 14313398
7-Senecioylretronecine
CID 15286357
9-Senecioylretronecine
CID 15765645
MM-I-77 (Pyrrolizidine alkaloid)
CID 333469
7-Angelylretronecine
CID 6440943
2-Butenoic acid, 2-methyl-, 2,3,5,7a-tetrahydro-7-(hydroxymethyl)-1H-pyrrolizin-1-yl ester, [1S-[1alpha(Z),7aalpha]]-
CID 6432671
Asperumine
CID 6443107
7-Tigloylretronecine
CID 13195112
[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate
CID 91746480
8-Episarracine
CID 91753674
Retrohoustine
CID 636922

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate?
The IUPAC name of [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate (CID 6429355) is [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate.
What is the SMILES notation for [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate?
The canonical SMILES for [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate is CCC(C)C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)C12.
What is the InChIKey of [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate?
The InChIKey is TXLFMEAPKXAGPH-IWXRYERYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-4-10(2)15(18)19-9-12-5-7-16-8-6-13(14(12)16)20-11(3)17/h5,10,13-14H,4,6-9H2,1-3H3/t10?,13-,14?/m1/s1.
What are the key properties of [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate?
[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate has a molecular weight of 281.35 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate is sourced from PubChem (CID 6429355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).