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

C18H29NO4 — CID 21124608

IUPAC[7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCC1=CCN2CCC(OC(=O)CC(C)C)C12
InChIInChI=1S/C18H29NO4/c1-12(2)9-16(20)22-11-14-5-7-19-8-6-15(18(14)19)23-17(21)10-13(3)4/h5,12-13,15,18H,6-11H2,1-4H3
InChIKeyQXPBAAIJYQWSAO-UHFFFAOYSA-N
MW323.43 g/mol
LogP2.55
Rot. Bonds7

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

[7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate (PubChem CID 21124608) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is [7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate
PubChem CID21124608
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name[7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCC1=CCN2CCC(OC(=O)CC(C)C)C12
InChIInChI=1S/C18H29NO4/c1-12(2)9-16(20)22-11-14-5-7-19-8-6-15(18(14)19)23-17(21)10-13(3)4/h5,12-13,15,18H,6-11H2,1-4H3
InChIKeyQXPBAAIJYQWSAO-UHFFFAOYSA-N
XLogP2.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
[(1R,8S)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
CID 643693

Frequently Asked Questions

What is the IUPAC name of [7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate?
The IUPAC name of [7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate (CID 21124608) is [7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate?
The canonical SMILES for [7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate is CC(C)CC(=O)OCC1=CCN2CCC(OC(=O)CC(C)C)C12.
What is the InChIKey of [7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate?
The InChIKey is QXPBAAIJYQWSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-12(2)9-16(20)22-11-14-5-7-19-8-6-15(18(14)19)23-17(21)10-13(3)4/h5,12-13,15,18H,6-11H2,1-4H3.
What are the key properties of [7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate?
[7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate has a molecular weight of 323.43 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 21124608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).