1-[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-pyridin-2-ylethanone

C16H22N2O2 — CID 97421363

IUPAC1-[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-pyridin-2-ylethanone
SMILESCOC[C@@]12CCC[C@@H]1CN(C(=O)Cc1ccccn1)C2
InChIInChI=1S/C16H22N2O2/c1-20-12-16-7-4-5-13(16)10-18(11-16)15(19)9-14-6-2-3-8-17-14/h2-3,6,8,13H,4-5,7,9-12H2,1H3/t13-,16+/m1/s1
InChIKeyBYSWOCFTOTWOSU-CJNGLKHVSA-N
MW274.36 g/mol
LogP1.90
Rot. Bonds4

About 1-[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-pyridin-2-ylethanone

1-[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-pyridin-2-ylethanone (PubChem CID 97421363) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-pyridin-2-ylethanone
PubChem CID97421363
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-pyridin-2-ylethanone
SMILESCOC[C@@]12CCC[C@@H]1CN(C(=O)Cc1ccccn1)C2
InChIInChI=1S/C16H22N2O2/c1-20-12-16-7-4-5-13(16)10-18(11-16)15(19)9-14-6-2-3-8-17-14/h2-3,6,8,13H,4-5,7,9-12H2,1H3/t13-,16+/m1/s1
InChIKeyBYSWOCFTOTWOSU-CJNGLKHVSA-N
XLogP1.90
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-pyridin-2-ylethanone (CID 97421363) is 1-[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-pyridin-2-ylethanone is COC[C@@]12CCC[C@@H]1CN(C(=O)Cc1ccccn1)C2.
What is the InChIKey of 1-[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-pyridin-2-ylethanone?
The InChIKey is BYSWOCFTOTWOSU-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-20-12-16-7-4-5-13(16)10-18(11-16)15(19)9-14-6-2-3-8-17-14/h2-3,6,8,13H,4-5,7,9-12H2,1H3/t13-,16+/m1/s1.
What are the key properties of 1-[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-pyridin-2-ylethanone?
1-[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-pyridin-2-ylethanone has a molecular weight of 274.36 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 97421363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).