2-[(3S,3aR,4S,6aS)-1-[(4-fluorophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide

C24H34FN3O3 — CID 155979435

IUPAC2-[(3S,3aR,4S,6aS)-1-[(4-fluorophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H]2CO[C@@H](CC(=O)N3CCCC3)[C@H]12
InChIInChI=1S/C24H34FN3O3/c1-16(2)26-22(29)11-18-14-28(13-17-5-7-19(25)8-6-17)20-15-31-21(24(18)20)12-23(30)27-9-3-4-10-27/h5-8,16,18,20-21,24H,3-4,9-15H2,1-2H3,(H,26,29)/t18-,20-,21+,24-/m1/s1
InChIKeyZAWLKVXGEGOBHC-ZGDJDIHISA-N
MW431.55 g/mol
LogP2.57
Rot. Bonds7

About 2-[(3S,3aR,4S,6aS)-1-[(4-fluorophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide

2-[(3S,3aR,4S,6aS)-1-[(4-fluorophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide (PubChem CID 155979435) has the molecular formula C24H34FN3O3 and a molecular weight of 431.55 g/mol. Its IUPAC name is 2-[(3S,3aR,4S,6aS)-1-[(4-fluorophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(3S,3aR,4S,6aS)-1-[(4-fluorophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide
PubChem CID155979435
Molecular FormulaC24H34FN3O3
Molecular Weight431.55 g/mol
Exact Mass431.26
IUPAC Name2-[(3S,3aR,4S,6aS)-1-[(4-fluorophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H]2CO[C@@H](CC(=O)N3CCCC3)[C@H]12
InChIInChI=1S/C24H34FN3O3/c1-16(2)26-22(29)11-18-14-28(13-17-5-7-19(25)8-6-17)20-15-31-21(24(18)20)12-23(30)27-9-3-4-10-27/h5-8,16,18,20-21,24H,3-4,9-15H2,1-2H3,(H,26,29)/t18-,20-,21+,24-/m1/s1
InChIKeyZAWLKVXGEGOBHC-ZGDJDIHISA-N
XLogP2.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3S,3aR,4S,6aS)-1-[(4-fluorophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide with MolForge

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Related Compounds

2-[(3S,3aR,4S,6aS)-1-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N-propan-2-ylacetamide
CID 155979555
2-[(3S,3aR,4S,6aS)-4-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N,N-dimethylacetamide
CID 155979642
2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone
CID 97379926
(4aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155847564
1-[(4-fluorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 46705210
N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide
CID 95562741
2-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]-N-methylacetamide
CID 18933418
2-[(2-oxo-2-piperidin-1-ylethyl)amino]-N-propan-2-ylacetamide
CID 43402015
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-piperidin-1-ylethanone
CID 81347710
[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
CID 95509612
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone
CID 124779272
2-[(3S,3aR,4S,6aS)-1-[(3-fluoro-4-pyridinyl)methyl]-4-[2-(2-methoxyethylamino)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide
CID 155979326

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aR,4S,6aS)-1-[(4-fluorophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(3S,3aR,4S,6aS)-1-[(4-fluorophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide (CID 155979435) is 2-[(3S,3aR,4S,6aS)-1-[(4-fluorophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(3S,3aR,4S,6aS)-1-[(4-fluorophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(3S,3aR,4S,6aS)-1-[(4-fluorophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H]2CO[C@@H](CC(=O)N3CCCC3)[C@H]12.
What is the InChIKey of 2-[(3S,3aR,4S,6aS)-1-[(4-fluorophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide?
The InChIKey is ZAWLKVXGEGOBHC-ZGDJDIHISA-N. The full InChI is InChI=1S/C24H34FN3O3/c1-16(2)26-22(29)11-18-14-28(13-17-5-7-19(25)8-6-17)20-15-31-21(24(18)20)12-23(30)27-9-3-4-10-27/h5-8,16,18,20-21,24H,3-4,9-15H2,1-2H3,(H,26,29)/t18-,20-,21+,24-/m1/s1.
What are the key properties of 2-[(3S,3aR,4S,6aS)-1-[(4-fluorophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide?
2-[(3S,3aR,4S,6aS)-1-[(4-fluorophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide has a molecular weight of 431.55 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aR,4S,6aS)-1-[(4-fluorophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 155979435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).