[(1R,4S)-4-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]cyclopent-2-en-1-yl]methanol

C17H29NO2 — CID 86787484

IUPAC[(1R,4S)-4-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]cyclopent-2-en-1-yl]methanol
SMILESCCOC1CC(N[C@@H]2C=C[C@H](CO)C2)C12CCCCC2
InChIInChI=1S/C17H29NO2/c1-2-20-16-11-15(17(16)8-4-3-5-9-17)18-14-7-6-13(10-14)12-19/h6-7,13-16,18-19H,2-5,8-12H2,1H3/t13-,14+,15?,16?/m0/s1
InChIKeyBAMMSXSUBCJYTG-QRNKSROTSA-N
MW279.42 g/mol
LogP2.64
Rot. Bonds5

About [(1R,4S)-4-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]cyclopent-2-en-1-yl]methanol

[(1R,4S)-4-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]cyclopent-2-en-1-yl]methanol (PubChem CID 86787484) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is [(1R,4S)-4-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]cyclopent-2-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4S)-4-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]cyclopent-2-en-1-yl]methanol
PubChem CID86787484
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name[(1R,4S)-4-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]cyclopent-2-en-1-yl]methanol
SMILESCCOC1CC(N[C@@H]2C=C[C@H](CO)C2)C12CCCCC2
InChIInChI=1S/C17H29NO2/c1-2-20-16-11-15(17(16)8-4-3-5-9-17)18-14-7-6-13(10-14)12-19/h6-7,13-16,18-19H,2-5,8-12H2,1H3/t13-,14+,15?,16?/m0/s1
InChIKeyBAMMSXSUBCJYTG-QRNKSROTSA-N
XLogP2.64
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]cyclopent-2-en-1-yl]methanol?
The IUPAC name of [(1R,4S)-4-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]cyclopent-2-en-1-yl]methanol (CID 86787484) is [(1R,4S)-4-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]cyclopent-2-en-1-yl]methanol.
What is the SMILES notation for [(1R,4S)-4-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]cyclopent-2-en-1-yl]methanol?
The canonical SMILES for [(1R,4S)-4-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]cyclopent-2-en-1-yl]methanol is CCOC1CC(N[C@@H]2C=C[C@H](CO)C2)C12CCCCC2.
What is the InChIKey of [(1R,4S)-4-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]cyclopent-2-en-1-yl]methanol?
The InChIKey is BAMMSXSUBCJYTG-QRNKSROTSA-N. The full InChI is InChI=1S/C17H29NO2/c1-2-20-16-11-15(17(16)8-4-3-5-9-17)18-14-7-6-13(10-14)12-19/h6-7,13-16,18-19H,2-5,8-12H2,1H3/t13-,14+,15?,16?/m0/s1.
What are the key properties of [(1R,4S)-4-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]cyclopent-2-en-1-yl]methanol?
[(1R,4S)-4-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]cyclopent-2-en-1-yl]methanol has a molecular weight of 279.42 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]cyclopent-2-en-1-yl]methanol is sourced from PubChem (CID 86787484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).