4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid

C12H18F4N2O2 — CID 172701655

IUPAC4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid
SMILESCC(C)(C(=O)O)C(F)(F)CN1CC[C@@H]2NCC(F)(F)[C@@H]21
InChIInChI=1S/C12H18F4N2O2/c1-10(2,9(19)20)12(15,16)6-18-4-3-7-8(18)11(13,14)5-17-7/h7-8,17H,3-6H2,1-2H3,(H,19,20)/t7-,8+/m0/s1
InChIKeyDATLIOSRSFAKBV-JGVFFNPUSA-N
MW298.28 g/mol
LogP1.41
Rot. Bonds4

About 4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid

4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid (PubChem CID 172701655) has the molecular formula C12H18F4N2O2 and a molecular weight of 298.28 g/mol. Its IUPAC name is 4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid
PubChem CID172701655
Molecular FormulaC12H18F4N2O2
Molecular Weight298.28 g/mol
Exact Mass298.13
IUPAC Name4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid
SMILESCC(C)(C(=O)O)C(F)(F)CN1CC[C@@H]2NCC(F)(F)[C@@H]21
InChIInChI=1S/C12H18F4N2O2/c1-10(2,9(19)20)12(15,16)6-18-4-3-7-8(18)11(13,14)5-17-7/h7-8,17H,3-6H2,1-2H3,(H,19,20)/t7-,8+/m0/s1
InChIKeyDATLIOSRSFAKBV-JGVFFNPUSA-N
XLogP1.41
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid with MolForge

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Related Compounds

prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoate
CID 163284040
prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoate;hydrochloride
CID 163284039
3-(6-fluoro-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethylpropanoic acid
CID 163211522
tert-butyl 3,3-difluoro-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate
CID 135394709
3-(3,3-difluoro-5-oxo-1,2,3a,4,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-2,2-dimethylpropanoic acid;hydrochloride
CID 175208945
prop-2-enyl 2-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyrimidine-5-carboxylate
CID 163284123
prop-2-enyl 2-[[(3aS,6aS)-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]methyl]-2-hydroxybutanoate
CID 175771746
tert-butyl (3aS,6aR)-6,6-difluoro-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 163283898
prop-2-enyl (3R)-4-[(3aS,6aS)-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazol-1-yl]-3-(difluoromethoxy)-2,2-dimethylbutanoate
CID 175771806
3-cyclobutyl-3-fluoro-2,2-dimethylbutanoic acid
CID 105443208
2,2-dimethyl-3-[4-(trifluoromethyl)piperidin-1-yl]propanoic acid;hydrochloride
CID 146019187
3-(3-amino-2-methylpyrrolidin-1-yl)-2,2-dimethylpropanoic acid
CID 130558045

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid (CID 172701655) is 4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid is CC(C)(C(=O)O)C(F)(F)CN1CC[C@@H]2NCC(F)(F)[C@@H]21.
What is the InChIKey of 4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid?
The InChIKey is DATLIOSRSFAKBV-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H18F4N2O2/c1-10(2,9(19)20)12(15,16)6-18-4-3-7-8(18)11(13,14)5-17-7/h7-8,17H,3-6H2,1-2H3,(H,19,20)/t7-,8+/m0/s1.
What are the key properties of 4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid?
4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid has a molecular weight of 298.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid is sourced from PubChem (CID 172701655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).