1-[(1S,2S,3S,4S)-2,3,4-tributoxycyclopentyl]pyrrole-2,5-dione

C21H35NO5 — CID 18439141

IUPAC1-[(1S,2S,3S,4S)-2,3,4-tributoxycyclopentyl]pyrrole-2,5-dione
SMILESCCCCO[C@@H]1[C@@H](OCCCC)[C@@H](N2C(=O)C=CC2=O)C[C@@H]1OCCCC
InChIInChI=1S/C21H35NO5/c1-4-7-12-25-17-15-16(22-18(23)10-11-19(22)24)20(26-13-8-5-2)21(17)27-14-9-6-3/h10-11,16-17,20-21H,4-9,12-15H2,1-3H3/t16-,17-,20-,21-/m0/s1
InChIKeySAOHIEADJUBCFM-USNOLKROSA-N
MW381.51 g/mol
LogP3.24
Rot. Bonds13

About 1-[(1S,2S,3S,4S)-2,3,4-tributoxycyclopentyl]pyrrole-2,5-dione

1-[(1S,2S,3S,4S)-2,3,4-tributoxycyclopentyl]pyrrole-2,5-dione (PubChem CID 18439141) has the molecular formula C21H35NO5 and a molecular weight of 381.51 g/mol. Its IUPAC name is 1-[(1S,2S,3S,4S)-2,3,4-tributoxycyclopentyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(1S,2S,3S,4S)-2,3,4-tributoxycyclopentyl]pyrrole-2,5-dione
PubChem CID18439141
Molecular FormulaC21H35NO5
Molecular Weight381.51 g/mol
Exact Mass381.25
IUPAC Name1-[(1S,2S,3S,4S)-2,3,4-tributoxycyclopentyl]pyrrole-2,5-dione
SMILESCCCCO[C@@H]1[C@@H](OCCCC)[C@@H](N2C(=O)C=CC2=O)C[C@@H]1OCCCC
InChIInChI=1S/C21H35NO5/c1-4-7-12-25-17-15-16(22-18(23)10-11-19(22)24)20(26-13-8-5-2)21(17)27-14-9-6-3/h10-11,16-17,20-21H,4-9,12-15H2,1-3H3/t16-,17-,20-,21-/m0/s1
InChIKeySAOHIEADJUBCFM-USNOLKROSA-N
XLogP3.24
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1S,2S,3S,4S)-2,3,4-tributoxycyclopentyl]pyrrole-2,5-dione 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 1-[(1S,2S,3S,4S)-2,3,4-tributoxycyclopentyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(1S,2S,3S,4S)-2,3,4-tributoxycyclopentyl]pyrrole-2,5-dione (CID 18439141) is 1-[(1S,2S,3S,4S)-2,3,4-tributoxycyclopentyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(1S,2S,3S,4S)-2,3,4-tributoxycyclopentyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(1S,2S,3S,4S)-2,3,4-tributoxycyclopentyl]pyrrole-2,5-dione is CCCCO[C@@H]1[C@@H](OCCCC)[C@@H](N2C(=O)C=CC2=O)C[C@@H]1OCCCC.
What is the InChIKey of 1-[(1S,2S,3S,4S)-2,3,4-tributoxycyclopentyl]pyrrole-2,5-dione?
The InChIKey is SAOHIEADJUBCFM-USNOLKROSA-N. The full InChI is InChI=1S/C21H35NO5/c1-4-7-12-25-17-15-16(22-18(23)10-11-19(22)24)20(26-13-8-5-2)21(17)27-14-9-6-3/h10-11,16-17,20-21H,4-9,12-15H2,1-3H3/t16-,17-,20-,21-/m0/s1.
What are the key properties of 1-[(1S,2S,3S,4S)-2,3,4-tributoxycyclopentyl]pyrrole-2,5-dione?
1-[(1S,2S,3S,4S)-2,3,4-tributoxycyclopentyl]pyrrole-2,5-dione has a molecular weight of 381.51 g/mol, XLogP of 3.24, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S,4S)-2,3,4-tributoxycyclopentyl]pyrrole-2,5-dione is sourced from PubChem (CID 18439141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).