tert-butyl (3aS,6aR)-6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate

C20H32F2N2O5 — CID 175771715

IUPACtert-butyl (3aS,6aR)-6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESC=CCOC(=O)C(C)(C)C(O)CN1CC[C@H]2[C@@H]1C(F)(F)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C20H32F2N2O5/c1-7-10-28-16(26)19(5,6)14(25)11-23-9-8-13-15(23)20(21,22)12-24(13)17(27)29-18(2,3)4/h7,13-15,25H,1,8-12H2,2-6H3/t13-,14?,15+/m0/s1
InChIKeyIXYMVRNDUPOOAS-ZHDDOTHNSA-N
MW418.48 g/mol
LogP2.43
Rot. Bonds6

About tert-butyl (3aS,6aR)-6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate

tert-butyl (3aS,6aR)-6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 175771715) has the molecular formula C20H32F2N2O5 and a molecular weight of 418.48 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID175771715
Molecular FormulaC20H32F2N2O5
Molecular Weight418.48 g/mol
Exact Mass418.23
IUPAC Nametert-butyl (3aS,6aR)-6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESC=CCOC(=O)C(C)(C)C(O)CN1CC[C@H]2[C@@H]1C(F)(F)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C20H32F2N2O5/c1-7-10-28-16(26)19(5,6)14(25)11-23-9-8-13-15(23)20(21,22)12-24(13)17(27)29-18(2,3)4/h7,13-15,25H,1,8-12H2,2-6H3/t13-,14?,15+/m0/s1
InChIKeyIXYMVRNDUPOOAS-ZHDDOTHNSA-N
XLogP2.43
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (3aS,6aR)-6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
tert-butyl (3aS,6aR)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-2-ethyl-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate
CID 163284074
tert-butyl (3aR,6aS)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-6,6-difluoro-2-(trideuteriomethyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate
CID 167404640
tert-butyl 6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate
CID 175771914
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
tert-butyl 6,6-difluoro-1-[2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate
CID 175771918
tert-butyl (2R)-2-prop-2-enoxypyrrolidine-1-carboxylate
CID 59825158
6-O-tert-butyl 2-O-prop-2-enyl 7-hydroxy-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
CID 169199515
(3R)-4-[(3aS,6aS)-6,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-(difluoromethoxy)-2,2-dimethylbutanoic acid
CID 175771789
tert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 97290179

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate (CID 175771715) is tert-butyl (3aS,6aR)-6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate is C=CCOC(=O)C(C)(C)C(O)CN1CC[C@H]2[C@@H]1C(F)(F)CN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aS,6aR)-6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is IXYMVRNDUPOOAS-ZHDDOTHNSA-N. The full InChI is InChI=1S/C20H32F2N2O5/c1-7-10-28-16(26)19(5,6)14(25)11-23-9-8-13-15(23)20(21,22)12-24(13)17(27)29-18(2,3)4/h7,13-15,25H,1,8-12H2,2-6H3/t13-,14?,15+/m0/s1.
What are the key properties of tert-butyl (3aS,6aR)-6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
tert-butyl (3aS,6aR)-6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 418.48 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 175771715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).