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

C17H27NO4 — CID 18439127

IUPAC1-[(1S,2S,3S)-2,3-dibutoxycyclopentyl]pyrrole-2,5-dione
SMILESCCCCO[C@@H]1[C@@H](OCCCC)CC[C@@H]1N1C(=O)C=CC1=O
InChIInChI=1S/C17H27NO4/c1-3-5-11-21-14-8-7-13(17(14)22-12-6-4-2)18-15(19)9-10-16(18)20/h9-10,13-14,17H,3-8,11-12H2,1-2H3/t13-,14-,17-/m0/s1
InChIKeyNTWRTXVVTVNNFI-ZQIUZPCESA-N
MW309.41 g/mol
LogP2.44
Rot. Bonds9

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

1-[(1S,2S,3S)-2,3-dibutoxycyclopentyl]pyrrole-2,5-dione (PubChem CID 18439127) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-[(1S,2S,3S)-2,3-dibutoxycyclopentyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(1S,2S,3S)-2,3-dibutoxycyclopentyl]pyrrole-2,5-dione
PubChem CID18439127
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name1-[(1S,2S,3S)-2,3-dibutoxycyclopentyl]pyrrole-2,5-dione
SMILESCCCCO[C@@H]1[C@@H](OCCCC)CC[C@@H]1N1C(=O)C=CC1=O
InChIInChI=1S/C17H27NO4/c1-3-5-11-21-14-8-7-13(17(14)22-12-6-4-2)18-15(19)9-10-16(18)20/h9-10,13-14,17H,3-8,11-12H2,1-2H3/t13-,14-,17-/m0/s1
InChIKeyNTWRTXVVTVNNFI-ZQIUZPCESA-N
XLogP2.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S)-2,3-dibutoxycyclopentyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(1S,2S,3S)-2,3-dibutoxycyclopentyl]pyrrole-2,5-dione (CID 18439127) is 1-[(1S,2S,3S)-2,3-dibutoxycyclopentyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(1S,2S,3S)-2,3-dibutoxycyclopentyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(1S,2S,3S)-2,3-dibutoxycyclopentyl]pyrrole-2,5-dione is CCCCO[C@@H]1[C@@H](OCCCC)CC[C@@H]1N1C(=O)C=CC1=O.
What is the InChIKey of 1-[(1S,2S,3S)-2,3-dibutoxycyclopentyl]pyrrole-2,5-dione?
The InChIKey is NTWRTXVVTVNNFI-ZQIUZPCESA-N. The full InChI is InChI=1S/C17H27NO4/c1-3-5-11-21-14-8-7-13(17(14)22-12-6-4-2)18-15(19)9-10-16(18)20/h9-10,13-14,17H,3-8,11-12H2,1-2H3/t13-,14-,17-/m0/s1.
What are the key properties of 1-[(1S,2S,3S)-2,3-dibutoxycyclopentyl]pyrrole-2,5-dione?
1-[(1S,2S,3S)-2,3-dibutoxycyclopentyl]pyrrole-2,5-dione has a molecular weight of 309.41 g/mol, XLogP of 2.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S)-2,3-dibutoxycyclopentyl]pyrrole-2,5-dione is sourced from PubChem (CID 18439127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).