benzyl (3aS,6aR)-5-(3-amino-2,2-dimethyl-3-oxopropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate

C19H23F2N3O4 — CID 163284019

IUPACbenzyl (3aS,6aR)-5-(3-amino-2,2-dimethyl-3-oxopropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate
SMILESCC(C)(CN1C[C@H]2[C@@H](C1=O)C(F)(F)CN2C(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C19H23F2N3O4/c1-18(2,16(22)26)10-23-8-13-14(15(23)25)19(20,21)11-24(13)17(27)28-9-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H2,22,26)/t13-,14-/m0/s1
InChIKeyUECFFJMATLREMU-KBPBESRZSA-N
MW395.41 g/mol
LogP1.61
Rot. Bonds5

About benzyl (3aS,6aR)-5-(3-amino-2,2-dimethyl-3-oxopropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate

benzyl (3aS,6aR)-5-(3-amino-2,2-dimethyl-3-oxopropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate (PubChem CID 163284019) has the molecular formula C19H23F2N3O4 and a molecular weight of 395.41 g/mol. Its IUPAC name is benzyl (3aS,6aR)-5-(3-amino-2,2-dimethyl-3-oxopropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,6aR)-5-(3-amino-2,2-dimethyl-3-oxopropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate
PubChem CID163284019
Molecular FormulaC19H23F2N3O4
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Namebenzyl (3aS,6aR)-5-(3-amino-2,2-dimethyl-3-oxopropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate
SMILESCC(C)(CN1C[C@H]2[C@@H](C1=O)C(F)(F)CN2C(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C19H23F2N3O4/c1-18(2,16(22)26)10-23-8-13-14(15(23)25)19(20,21)11-24(13)17(27)28-9-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H2,22,26)/t13-,14-/m0/s1
InChIKeyUECFFJMATLREMU-KBPBESRZSA-N
XLogP1.61
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (3aS,6aR)-5-(3-amino-2,2-dimethyl-3-oxopropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate with MolForge

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Related Compounds

benzyl (3aS,6aR)-3,3-difluoro-4-oxo-5-trityl-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate
CID 163284057
1-O-benzyl 5-O-tert-butyl (3aR,6aR)-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,5-dicarboxylate
CID 163283934
5-(2-cyano-2-methylpropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylic acid
CID 175210595
benzyl (3aS,7aR)-3,3-difluoro-5-[3-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine-1-carboxylate
CID 163284332
benzyl 3,3-difluoro-5-(methoxymethylidene)-3a,4,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 163283987
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58786847
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167742193
(2R)-2-tert-butyl-3-methyl-4-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 68861934

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6aR)-5-(3-amino-2,2-dimethyl-3-oxopropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate?
The IUPAC name of benzyl (3aS,6aR)-5-(3-amino-2,2-dimethyl-3-oxopropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate (CID 163284019) is benzyl (3aS,6aR)-5-(3-amino-2,2-dimethyl-3-oxopropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl (3aS,6aR)-5-(3-amino-2,2-dimethyl-3-oxopropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate?
The canonical SMILES for benzyl (3aS,6aR)-5-(3-amino-2,2-dimethyl-3-oxopropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate is CC(C)(CN1C[C@H]2[C@@H](C1=O)C(F)(F)CN2C(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl (3aS,6aR)-5-(3-amino-2,2-dimethyl-3-oxopropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate?
The InChIKey is UECFFJMATLREMU-KBPBESRZSA-N. The full InChI is InChI=1S/C19H23F2N3O4/c1-18(2,16(22)26)10-23-8-13-14(15(23)25)19(20,21)11-24(13)17(27)28-9-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H2,22,26)/t13-,14-/m0/s1.
What are the key properties of benzyl (3aS,6aR)-5-(3-amino-2,2-dimethyl-3-oxopropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate?
benzyl (3aS,6aR)-5-(3-amino-2,2-dimethyl-3-oxopropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6aR)-5-(3-amino-2,2-dimethyl-3-oxopropyl)-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate is sourced from PubChem (CID 163284019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).