(3aS,6aS)-2-[(1R)-1-phenylethyl]-1,3a,4,6a-tetrahydrocyclopenta[c]pyrrol-3-one

C15H17NO — CID 141213114

IUPAC(3aS,6aS)-2-[(1R)-1-phenylethyl]-1,3a,4,6a-tetrahydrocyclopenta[c]pyrrol-3-one
SMILESC[C@H](c1ccccc1)N1C[C@H]2C=CC[C@@H]2C1=O
InChIInChI=1S/C15H17NO/c1-11(12-6-3-2-4-7-12)16-10-13-8-5-9-14(13)15(16)17/h2-8,11,13-14H,9-10H2,1H3/t11-,13-,14+/m1/s1
InChIKeyWOSCYGKPCFTEKV-BNOWGMLFSA-N
MW227.31 g/mol
LogP2.78
Rot. Bonds2

About (3aS,6aS)-2-[(1R)-1-phenylethyl]-1,3a,4,6a-tetrahydrocyclopenta[c]pyrrol-3-one

(3aS,6aS)-2-[(1R)-1-phenylethyl]-1,3a,4,6a-tetrahydrocyclopenta[c]pyrrol-3-one (PubChem CID 141213114) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is (3aS,6aS)-2-[(1R)-1-phenylethyl]-1,3a,4,6a-tetrahydrocyclopenta[c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aS)-2-[(1R)-1-phenylethyl]-1,3a,4,6a-tetrahydrocyclopenta[c]pyrrol-3-one
PubChem CID141213114
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name(3aS,6aS)-2-[(1R)-1-phenylethyl]-1,3a,4,6a-tetrahydrocyclopenta[c]pyrrol-3-one
SMILESC[C@H](c1ccccc1)N1C[C@H]2C=CC[C@@H]2C1=O
InChIInChI=1S/C15H17NO/c1-11(12-6-3-2-4-7-12)16-10-13-8-5-9-14(13)15(16)17/h2-8,11,13-14H,9-10H2,1H3/t11-,13-,14+/m1/s1
InChIKeyWOSCYGKPCFTEKV-BNOWGMLFSA-N
XLogP2.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3aS,6aS)-2-[(1R)-1-phenylethyl]-1,3a,4,6a-tetrahydrocyclopenta[c]pyrrol-3-one?
The IUPAC name of (3aS,6aS)-2-[(1R)-1-phenylethyl]-1,3a,4,6a-tetrahydrocyclopenta[c]pyrrol-3-one (CID 141213114) is (3aS,6aS)-2-[(1R)-1-phenylethyl]-1,3a,4,6a-tetrahydrocyclopenta[c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aS)-2-[(1R)-1-phenylethyl]-1,3a,4,6a-tetrahydrocyclopenta[c]pyrrol-3-one?
The canonical SMILES for (3aS,6aS)-2-[(1R)-1-phenylethyl]-1,3a,4,6a-tetrahydrocyclopenta[c]pyrrol-3-one is C[C@H](c1ccccc1)N1C[C@H]2C=CC[C@@H]2C1=O.
What is the InChIKey of (3aS,6aS)-2-[(1R)-1-phenylethyl]-1,3a,4,6a-tetrahydrocyclopenta[c]pyrrol-3-one?
The InChIKey is WOSCYGKPCFTEKV-BNOWGMLFSA-N. The full InChI is InChI=1S/C15H17NO/c1-11(12-6-3-2-4-7-12)16-10-13-8-5-9-14(13)15(16)17/h2-8,11,13-14H,9-10H2,1H3/t11-,13-,14+/m1/s1.
What are the key properties of (3aS,6aS)-2-[(1R)-1-phenylethyl]-1,3a,4,6a-tetrahydrocyclopenta[c]pyrrol-3-one?
(3aS,6aS)-2-[(1R)-1-phenylethyl]-1,3a,4,6a-tetrahydrocyclopenta[c]pyrrol-3-one has a molecular weight of 227.31 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[(1R)-1-phenylethyl]-1,3a,4,6a-tetrahydrocyclopenta[c]pyrrol-3-one is sourced from PubChem (CID 141213114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).