2-[[(3aR,5R,6aS)-5-methoxyspiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]-1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]ethanone

C18H29FN2O2 — CID 163584683

IUPAC2-[[(3aR,5R,6aS)-5-methoxyspiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]-1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1C[C@@H]2CC(NCC(=O)N3C[C@@H](F)C[C@H]3C)C3(CC3)[C@@H]2C1
InChIInChI=1S/C18H29FN2O2/c1-11-5-13(19)10-21(11)17(22)9-20-16-7-12-6-14(23-2)8-15(12)18(16)3-4-18/h11-16,20H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16?/m1/s1
InChIKeyGKMZZZGQQXCKNI-VAZACWIESA-N
MW324.44 g/mol
LogP2.13
Rot. Bonds4

About 2-[[(3aR,5R,6aS)-5-methoxyspiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]-1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]ethanone

2-[[(3aR,5R,6aS)-5-methoxyspiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]-1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]ethanone (PubChem CID 163584683) has the molecular formula C18H29FN2O2 and a molecular weight of 324.44 g/mol. Its IUPAC name is 2-[[(3aR,5R,6aS)-5-methoxyspiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]-1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(3aR,5R,6aS)-5-methoxyspiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]-1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]ethanone
PubChem CID163584683
Molecular FormulaC18H29FN2O2
Molecular Weight324.44 g/mol
Exact Mass324.22
IUPAC Name2-[[(3aR,5R,6aS)-5-methoxyspiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]-1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1C[C@@H]2CC(NCC(=O)N3C[C@@H](F)C[C@H]3C)C3(CC3)[C@@H]2C1
InChIInChI=1S/C18H29FN2O2/c1-11-5-13(19)10-21(11)17(22)9-20-16-7-12-6-14(23-2)8-15(12)18(16)3-4-18/h11-16,20H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16?/m1/s1
InChIKeyGKMZZZGQQXCKNI-VAZACWIESA-N
XLogP2.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(3aR,5R,6aS)-5-methoxyspiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]-1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,5R,6aS)-5-methoxyspiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]-1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[[(3aR,5R,6aS)-5-methoxyspiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]-1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]ethanone (CID 163584683) is 2-[[(3aR,5R,6aS)-5-methoxyspiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]-1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[[(3aR,5R,6aS)-5-methoxyspiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]-1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[[(3aR,5R,6aS)-5-methoxyspiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]-1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]ethanone is CO[C@@H]1C[C@@H]2CC(NCC(=O)N3C[C@@H](F)C[C@H]3C)C3(CC3)[C@@H]2C1.
What is the InChIKey of 2-[[(3aR,5R,6aS)-5-methoxyspiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]-1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]ethanone?
The InChIKey is GKMZZZGQQXCKNI-VAZACWIESA-N. The full InChI is InChI=1S/C18H29FN2O2/c1-11-5-13(19)10-21(11)17(22)9-20-16-7-12-6-14(23-2)8-15(12)18(16)3-4-18/h11-16,20H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16?/m1/s1.
What are the key properties of 2-[[(3aR,5R,6aS)-5-methoxyspiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]-1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]ethanone?
2-[[(3aR,5R,6aS)-5-methoxyspiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]-1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]ethanone has a molecular weight of 324.44 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,5R,6aS)-5-methoxyspiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]-1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 163584683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).