tert-butyl 6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate

C17H22F2N2O3 — CID 67606456

IUPACtert-butyl 6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(F)c(F)c2)C2NCCC21
InChIInChI=1S/C17H22F2N2O3/c1-17(2,3)24-16(22)21-9-14(15-13(21)6-7-20-15)23-10-4-5-11(18)12(19)8-10/h4-5,8,13-15,20H,6-7,9H2,1-3H3
InChIKeyURVWABPAAMHCOX-UHFFFAOYSA-N
MW340.37 g/mol
LogP2.69
Rot. Bonds2

About tert-butyl 6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate

tert-butyl 6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 67606456) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is tert-butyl 6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID67606456
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Nametert-butyl 6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(F)c(F)c2)C2NCCC21
InChIInChI=1S/C17H22F2N2O3/c1-17(2,3)24-16(22)21-9-14(15-13(21)6-7-20-15)23-10-4-5-11(18)12(19)8-10/h4-5,8,13-15,20H,6-7,9H2,1-3H3
InChIKeyURVWABPAAMHCOX-UHFFFAOYSA-N
XLogP2.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

tert-butyl (3aR,6S,6aS)-6-phenoxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67891438
tert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 97290175
tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate
CID 131733492
tert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate
CID 97110879
(2R,4R)-4-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006168
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate
CID 175661853
tert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate
CID 160858869
(3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 66724234
1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844
(2S,5R)-5-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 150519023
tert-butyl 4-(3,4-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596037

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl 6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate (CID 67606456) is tert-butyl 6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl 6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2ccc(F)c(F)c2)C2NCCC21.
What is the InChIKey of tert-butyl 6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is URVWABPAAMHCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-17(2,3)24-16(22)21-9-14(15-13(21)6-7-20-15)23-10-4-5-11(18)12(19)8-10/h4-5,8,13-15,20H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
tert-butyl 6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 340.37 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 67606456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).