methyl 4-(4-benzyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethyl-4-oxobutanoate

C20H26F2N2O3 — CID 175216573

IUPACmethyl 4-(4-benzyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethyl-4-oxobutanoate
SMILESCOC(=O)C(C)(C)CC(=O)N1CCC2C1C(F)(F)CN2Cc1ccccc1
InChIInChI=1S/C20H26F2N2O3/c1-19(2,18(26)27-3)11-16(25)24-10-9-15-17(24)20(21,22)13-23(15)12-14-7-5-4-6-8-14/h4-8,15,17H,9-13H2,1-3H3
InChIKeyCSGJJPCTQXMMKF-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.70
Rot. Bonds5

About methyl 4-(4-benzyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethyl-4-oxobutanoate

methyl 4-(4-benzyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethyl-4-oxobutanoate (PubChem CID 175216573) has the molecular formula C20H26F2N2O3 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 4-(4-benzyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-benzyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethyl-4-oxobutanoate
PubChem CID175216573
Molecular FormulaC20H26F2N2O3
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Namemethyl 4-(4-benzyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethyl-4-oxobutanoate
SMILESCOC(=O)C(C)(C)CC(=O)N1CCC2C1C(F)(F)CN2Cc1ccccc1
InChIInChI=1S/C20H26F2N2O3/c1-19(2,18(26)27-3)11-16(25)24-10-9-15-17(24)20(21,22)13-23(15)12-14-7-5-4-6-8-14/h4-8,15,17H,9-13H2,1-3H3
InChIKeyCSGJJPCTQXMMKF-UHFFFAOYSA-N
XLogP2.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(4-benzyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethyl-4-oxobutanoate with MolForge

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Related Compounds

benzyl 3-[(3aR,6aR)-1-benzyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethyl-3-oxopropanoate
CID 163284126
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
tert-butyl (3aS,6aR)-6,6-difluoro-1-[(2S)-2-fluoro-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 175771722
1-[(2R)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 95160991
methyl 2-(1-benzylpiperidin-4-yl)oxy-2-methylpropanoate
CID 155390510
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate
CID 50896317
methyl 7-benzyl-2,2-difluoro-4-oxa-7-azaspiro[2.5]octane-6-carboxylate
CID 168867937
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 124563064

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-benzyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethyl-4-oxobutanoate?
The IUPAC name of methyl 4-(4-benzyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethyl-4-oxobutanoate (CID 175216573) is methyl 4-(4-benzyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-benzyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethyl-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-benzyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethyl-4-oxobutanoate is COC(=O)C(C)(C)CC(=O)N1CCC2C1C(F)(F)CN2Cc1ccccc1.
What is the InChIKey of methyl 4-(4-benzyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethyl-4-oxobutanoate?
The InChIKey is CSGJJPCTQXMMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2O3/c1-19(2,18(26)27-3)11-16(25)24-10-9-15-17(24)20(21,22)13-23(15)12-14-7-5-4-6-8-14/h4-8,15,17H,9-13H2,1-3H3.
What are the key properties of methyl 4-(4-benzyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethyl-4-oxobutanoate?
methyl 4-(4-benzyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethyl-4-oxobutanoate has a molecular weight of 380.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-benzyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethyl-4-oxobutanoate is sourced from PubChem (CID 175216573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).