benzyl (3aS,6R,6aR)-4-hexyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate

C23H32N2O3 — CID 73352827

IUPACbenzyl (3aS,6R,6aR)-4-hexyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESC=CC[C@H]1C(=O)N(CCCCCC)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIInChI=1S/C23H32N2O3/c1-3-5-6-10-15-24-20-14-16-25(21(20)19(11-4-2)22(24)26)23(27)28-17-18-12-8-7-9-13-18/h4,7-9,12-13,19-21H,2-3,5-6,10-11,14-17H2,1H3/t19-,20+,21-/m1/s1
InChIKeyWQIKUCFGGDPBEB-QHAWAJNXSA-N
MW384.52 g/mol
LogP4.38
Rot. Bonds9

About benzyl (3aS,6R,6aR)-4-hexyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate

benzyl (3aS,6R,6aR)-4-hexyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (PubChem CID 73352827) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is benzyl (3aS,6R,6aR)-4-hexyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,6R,6aR)-4-hexyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
PubChem CID73352827
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Namebenzyl (3aS,6R,6aR)-4-hexyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESC=CC[C@H]1C(=O)N(CCCCCC)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIInChI=1S/C23H32N2O3/c1-3-5-6-10-15-24-20-14-16-25(21(20)19(11-4-2)22(24)26)23(27)28-17-18-12-8-7-9-13-18/h4,7-9,12-13,19-21H,2-3,5-6,10-11,14-17H2,1H3/t19-,20+,21-/m1/s1
InChIKeyWQIKUCFGGDPBEB-QHAWAJNXSA-N
XLogP4.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (3aS,6R,6aR)-4-hexyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6R,6aR)-4-hexyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The IUPAC name of benzyl (3aS,6R,6aR)-4-hexyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (CID 73352827) is benzyl (3aS,6R,6aR)-4-hexyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl (3aS,6R,6aR)-4-hexyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The canonical SMILES for benzyl (3aS,6R,6aR)-4-hexyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is C=CC[C@H]1C(=O)N(CCCCCC)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12.
What is the InChIKey of benzyl (3aS,6R,6aR)-4-hexyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The InChIKey is WQIKUCFGGDPBEB-QHAWAJNXSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-3-5-6-10-15-24-20-14-16-25(21(20)19(11-4-2)22(24)26)23(27)28-17-18-12-8-7-9-13-18/h4,7-9,12-13,19-21H,2-3,5-6,10-11,14-17H2,1H3/t19-,20+,21-/m1/s1.
What are the key properties of benzyl (3aS,6R,6aR)-4-hexyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
benzyl (3aS,6R,6aR)-4-hexyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6R,6aR)-4-hexyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 73352827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).