1-[(3R,3aS,7aR)-1-[2-(4-fluorophenyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one

C19H23FN2O3 — CID 98777413

IUPAC1-[(3R,3aS,7aR)-1-[2-(4-fluorophenyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H]1CN(C(=O)Cc2ccc(F)cc2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C19H23FN2O3/c20-14-7-5-13(6-8-14)11-18(24)22-12-16(21-9-1-4-17(21)23)19-15(22)3-2-10-25-19/h5-8,15-16,19H,1-4,9-12H2/t15-,16-,19+/m1/s1
InChIKeyNPINTQBXVDQBLW-MDZRGWNJSA-N
MW346.40 g/mol
LogP1.75
Rot. Bonds3

About 1-[(3R,3aS,7aR)-1-[2-(4-fluorophenyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one

1-[(3R,3aS,7aR)-1-[2-(4-fluorophenyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one (PubChem CID 98777413) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is 1-[(3R,3aS,7aR)-1-[2-(4-fluorophenyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3R,3aS,7aR)-1-[2-(4-fluorophenyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one
PubChem CID98777413
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name1-[(3R,3aS,7aR)-1-[2-(4-fluorophenyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H]1CN(C(=O)Cc2ccc(F)cc2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C19H23FN2O3/c20-14-7-5-13(6-8-14)11-18(24)22-12-16(21-9-1-4-17(21)23)19-15(22)3-2-10-25-19/h5-8,15-16,19H,1-4,9-12H2/t15-,16-,19+/m1/s1
InChIKeyNPINTQBXVDQBLW-MDZRGWNJSA-N
XLogP1.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,3aS,7aR)-1-[2-(4-fluorophenyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one with MolForge

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Related Compounds

(3R,3aS,7aR)-N-benzyl-3-(2-oxopyrrolidin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
CID 97460307
1-[(3R,3aS,7aR)-1-(1H-pyrrole-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one
CID 97386965
(4aR,9aR)-1-[2-(4-fluorophenyl)acetyl]-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
CID 110124795
2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110797537
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
2-(4-fluorophenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 113073470
1-[4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]phenyl]pyrrolidin-2-one
CID 94487253
1-[4-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]phenyl]pyrrolidin-2-one
CID 94487256
1-[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(2,3-difluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155865242
1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 16796004
2-(4-fluorophenyl)-1-[(3S)-3-[(1R,2S)-2-hydroxycyclopentyl]morpholin-4-yl]ethanone
CID 129486921
1-[(3S,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
CID 97461491

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,7aR)-1-[2-(4-fluorophenyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3R,3aS,7aR)-1-[2-(4-fluorophenyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one (CID 98777413) is 1-[(3R,3aS,7aR)-1-[2-(4-fluorophenyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3R,3aS,7aR)-1-[2-(4-fluorophenyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3R,3aS,7aR)-1-[2-(4-fluorophenyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one is O=C1CCCN1[C@@H]1CN(C(=O)Cc2ccc(F)cc2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of 1-[(3R,3aS,7aR)-1-[2-(4-fluorophenyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one?
The InChIKey is NPINTQBXVDQBLW-MDZRGWNJSA-N. The full InChI is InChI=1S/C19H23FN2O3/c20-14-7-5-13(6-8-14)11-18(24)22-12-16(21-9-1-4-17(21)23)19-15(22)3-2-10-25-19/h5-8,15-16,19H,1-4,9-12H2/t15-,16-,19+/m1/s1.
What are the key properties of 1-[(3R,3aS,7aR)-1-[2-(4-fluorophenyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one?
1-[(3R,3aS,7aR)-1-[2-(4-fluorophenyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one has a molecular weight of 346.40 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,7aR)-1-[2-(4-fluorophenyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 98777413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).