4-[(4S)-4-methoxypyrrolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C14H18N2O3 — CID 61350762

IUPAC4-[(4S)-4-methoxypyrrolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCO[C@H]1CNCC1N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C14H18N2O3/c1-19-10-6-15-5-9(10)16-13(17)11-7-2-3-8(4-7)12(11)14(16)18/h2-3,7-12,15H,4-6H2,1H3/t7?,8?,9?,10-,11?,12?/m0/s1
InChIKeySFTZTVUNOCTNPB-FUQDGDSFSA-N
MW262.31 g/mol
LogP-0.22
Rot. Bonds2

About 4-[(4S)-4-methoxypyrrolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[(4S)-4-methoxypyrrolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 61350762) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[(4S)-4-methoxypyrrolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(4S)-4-methoxypyrrolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID61350762
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[(4S)-4-methoxypyrrolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCO[C@H]1CNCC1N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C14H18N2O3/c1-19-10-6-15-5-9(10)16-13(17)11-7-2-3-8(4-7)12(11)14(16)18/h2-3,7-12,15H,4-6H2,1H3/t7?,8?,9?,10-,11?,12?/m0/s1
InChIKeySFTZTVUNOCTNPB-FUQDGDSFSA-N
XLogP-0.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-methoxypyrrolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(4S)-4-methoxypyrrolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 61350762) is 4-[(4S)-4-methoxypyrrolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(4S)-4-methoxypyrrolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(4S)-4-methoxypyrrolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CO[C@H]1CNCC1N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-[(4S)-4-methoxypyrrolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is SFTZTVUNOCTNPB-FUQDGDSFSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-19-10-6-15-5-9(10)16-13(17)11-7-2-3-8(4-7)12(11)14(16)18/h2-3,7-12,15H,4-6H2,1H3/t7?,8?,9?,10-,11?,12?/m0/s1.
What are the key properties of 4-[(4S)-4-methoxypyrrolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(4S)-4-methoxypyrrolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 262.31 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-methoxypyrrolidin-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 61350762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).