(3aS,6aR)-5-[(1R)-1-phenylethyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

C14H17NO2 — CID 66705207

IUPAC(3aS,6aR)-5-[(1R)-1-phenylethyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
SMILESC[C@H](c1ccccc1)N1C[C@@H]2COC(=O)[C@@H]2C1
InChIInChI=1S/C14H17NO2/c1-10(11-5-3-2-4-6-11)15-7-12-9-17-14(16)13(12)8-15/h2-6,10,12-13H,7-9H2,1H3/t10-,12-,13-/m1/s1
InChIKeyIROBHAKOTFIDIP-RAIGVLPGSA-N
MW231.30 g/mol
LogP1.85
Rot. Bonds2

About (3aS,6aR)-5-[(1R)-1-phenylethyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

(3aS,6aR)-5-[(1R)-1-phenylethyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (PubChem CID 66705207) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (3aS,6aR)-5-[(1R)-1-phenylethyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aR)-5-[(1R)-1-phenylethyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
PubChem CID66705207
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(3aS,6aR)-5-[(1R)-1-phenylethyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
SMILESC[C@H](c1ccccc1)N1C[C@@H]2COC(=O)[C@@H]2C1
InChIInChI=1S/C14H17NO2/c1-10(11-5-3-2-4-6-11)15-7-12-9-17-14(16)13(12)8-15/h2-6,10,12-13H,7-9H2,1H3/t10-,12-,13-/m1/s1
InChIKeyIROBHAKOTFIDIP-RAIGVLPGSA-N
XLogP1.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(1R)-1-phenylethyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aS,6aR)-5-[(1R)-1-phenylethyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (CID 66705207) is (3aS,6aR)-5-[(1R)-1-phenylethyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aR)-5-[(1R)-1-phenylethyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aS,6aR)-5-[(1R)-1-phenylethyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is C[C@H](c1ccccc1)N1C[C@@H]2COC(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-5-[(1R)-1-phenylethyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The InChIKey is IROBHAKOTFIDIP-RAIGVLPGSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10(11-5-3-2-4-6-11)15-7-12-9-17-14(16)13(12)8-15/h2-6,10,12-13H,7-9H2,1H3/t10-,12-,13-/m1/s1.
What are the key properties of (3aS,6aR)-5-[(1R)-1-phenylethyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
(3aS,6aR)-5-[(1R)-1-phenylethyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one has a molecular weight of 231.30 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(1R)-1-phenylethyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 66705207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).