(3aS)-4-[1-[(4-tert-butylphenyl)methylsulfanyl]-2-propan-2-ylcyclopropanecarbonyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one

C24H33NO3S — CID 163858075

IUPAC(3aS)-4-[1-[(4-tert-butylphenyl)methylsulfanyl]-2-propan-2-ylcyclopropanecarbonyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one
SMILESCC(C)C1CC1(SCc1ccc(C(C)(C)C)cc1)C(=O)N1CCC2OCC(=O)[C@H]21
InChIInChI=1S/C24H33NO3S/c1-15(2)18-12-24(18,22(27)25-11-10-20-21(25)19(26)13-28-20)29-14-16-6-8-17(9-7-16)23(3,4)5/h6-9,15,18,20-21H,10-14H2,1-5H3/t18?,20?,21-,24?/m1/s1
InChIKeyPABPFHIKASJKAJ-ZQBSZGJXSA-N
MW415.60 g/mol
LogP4.20
Rot. Bonds5

About (3aS)-4-[1-[(4-tert-butylphenyl)methylsulfanyl]-2-propan-2-ylcyclopropanecarbonyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one

(3aS)-4-[1-[(4-tert-butylphenyl)methylsulfanyl]-2-propan-2-ylcyclopropanecarbonyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one (PubChem CID 163858075) has the molecular formula C24H33NO3S and a molecular weight of 415.60 g/mol. Its IUPAC name is (3aS)-4-[1-[(4-tert-butylphenyl)methylsulfanyl]-2-propan-2-ylcyclopropanecarbonyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one.

Molecular Properties

Compound Name(3aS)-4-[1-[(4-tert-butylphenyl)methylsulfanyl]-2-propan-2-ylcyclopropanecarbonyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one
PubChem CID163858075
Molecular FormulaC24H33NO3S
Molecular Weight415.60 g/mol
Exact Mass415.22
IUPAC Name(3aS)-4-[1-[(4-tert-butylphenyl)methylsulfanyl]-2-propan-2-ylcyclopropanecarbonyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one
SMILESCC(C)C1CC1(SCc1ccc(C(C)(C)C)cc1)C(=O)N1CCC2OCC(=O)[C@H]21
InChIInChI=1S/C24H33NO3S/c1-15(2)18-12-24(18,22(27)25-11-10-20-21(25)19(26)13-28-20)29-14-16-6-8-17(9-7-16)23(3,4)5/h6-9,15,18,20-21H,10-14H2,1-5H3/t18?,20?,21-,24?/m1/s1
InChIKeyPABPFHIKASJKAJ-ZQBSZGJXSA-N
XLogP4.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS)-4-[1-[(4-tert-butylphenyl)methylsulfanyl]-2-propan-2-ylcyclopropanecarbonyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one with MolForge

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Related Compounds

4-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-methylpentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one
CID 69051130
N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-tert-butylbenzamide
CID 69374333
4-tert-butyl-N-[3-(4-methoxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]benzamide
CID 69374920
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide;methane;sulfane
CID 158790317
4-(2-amino-4,4-dimethylpentanoyl)-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one
CID 69374831
4-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one
CID 69310345
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 24782440
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 24891220
(1-propan-2-ylcyclopropyl) 3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 68958377
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-methylpiperidin-4-yl)benzamide
CID 24782190
4-(2-amino-3-benzylsulfanylpropanoyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-3-one
CID 69310349
[(3S)-5,5-dimethylhexan-3-yl] 3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 68955151

Frequently Asked Questions

What is the IUPAC name of (3aS)-4-[1-[(4-tert-butylphenyl)methylsulfanyl]-2-propan-2-ylcyclopropanecarbonyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one?
The IUPAC name of (3aS)-4-[1-[(4-tert-butylphenyl)methylsulfanyl]-2-propan-2-ylcyclopropanecarbonyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one (CID 163858075) is (3aS)-4-[1-[(4-tert-butylphenyl)methylsulfanyl]-2-propan-2-ylcyclopropanecarbonyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one.
What is the SMILES notation for (3aS)-4-[1-[(4-tert-butylphenyl)methylsulfanyl]-2-propan-2-ylcyclopropanecarbonyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one?
The canonical SMILES for (3aS)-4-[1-[(4-tert-butylphenyl)methylsulfanyl]-2-propan-2-ylcyclopropanecarbonyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one is CC(C)C1CC1(SCc1ccc(C(C)(C)C)cc1)C(=O)N1CCC2OCC(=O)[C@H]21.
What is the InChIKey of (3aS)-4-[1-[(4-tert-butylphenyl)methylsulfanyl]-2-propan-2-ylcyclopropanecarbonyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one?
The InChIKey is PABPFHIKASJKAJ-ZQBSZGJXSA-N. The full InChI is InChI=1S/C24H33NO3S/c1-15(2)18-12-24(18,22(27)25-11-10-20-21(25)19(26)13-28-20)29-14-16-6-8-17(9-7-16)23(3,4)5/h6-9,15,18,20-21H,10-14H2,1-5H3/t18?,20?,21-,24?/m1/s1.
What are the key properties of (3aS)-4-[1-[(4-tert-butylphenyl)methylsulfanyl]-2-propan-2-ylcyclopropanecarbonyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one?
(3aS)-4-[1-[(4-tert-butylphenyl)methylsulfanyl]-2-propan-2-ylcyclopropanecarbonyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one has a molecular weight of 415.60 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-4-[1-[(4-tert-butylphenyl)methylsulfanyl]-2-propan-2-ylcyclopropanecarbonyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one is sourced from PubChem (CID 163858075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).