tert-butyl (3aR,7aR)-2-(3-chloro-4-methoxycarbonylphenyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate

C20H24ClFN2O5 — CID 163394166

IUPACtert-butyl (3aR,7aR)-2-(3-chloro-4-methoxycarbonylphenyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc(N2C[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@]3(F)C2=O)cc1Cl
InChIInChI=1S/C20H24ClFN2O5/c1-19(2,3)29-18(27)23-8-7-20(22)12(10-23)11-24(17(20)26)13-5-6-14(15(21)9-13)16(25)28-4/h5-6,9,12H,7-8,10-11H2,1-4H3/t12-,20+/m0/s1
InChIKeyIANFZIYNWNLEOL-FKIZINRSSA-N
MW426.87 g/mol
LogP3.44
Rot. Bonds2

About tert-butyl (3aR,7aR)-2-(3-chloro-4-methoxycarbonylphenyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate

tert-butyl (3aR,7aR)-2-(3-chloro-4-methoxycarbonylphenyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate (PubChem CID 163394166) has the molecular formula C20H24ClFN2O5 and a molecular weight of 426.87 g/mol. Its IUPAC name is tert-butyl (3aR,7aR)-2-(3-chloro-4-methoxycarbonylphenyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aR)-2-(3-chloro-4-methoxycarbonylphenyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate
PubChem CID163394166
Molecular FormulaC20H24ClFN2O5
Molecular Weight426.87 g/mol
Exact Mass426.14
IUPAC Nametert-butyl (3aR,7aR)-2-(3-chloro-4-methoxycarbonylphenyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc(N2C[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@]3(F)C2=O)cc1Cl
InChIInChI=1S/C20H24ClFN2O5/c1-19(2,3)29-18(27)23-8-7-20(22)12(10-23)11-24(17(20)26)13-5-6-14(15(21)9-13)16(25)28-4/h5-6,9,12H,7-8,10-11H2,1-4H3/t12-,20+/m0/s1
InChIKeyIANFZIYNWNLEOL-FKIZINRSSA-N
XLogP3.44
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.87
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aR,7aR)-2-(3-chloro-4-methoxycarbonylphenyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 170566656
methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-chlorobenzoate
CID 168705119
tert-butyl 1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 24953807
tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
CID 176562810
tert-butyl (3aR,7aR)-2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 167108356
tert-butyl 3-fluoro-4-(3-methoxy-4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 118294750
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432
(3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 91343173
tert-butyl 4-[3-chloro-4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]piperazine-1-carboxylate
CID 11620469
tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 59730454
tert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate
CID 166078048
tert-butyl 4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylpiperidine-1-carboxylate
CID 171560605

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aR)-2-(3-chloro-4-methoxycarbonylphenyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (3aR,7aR)-2-(3-chloro-4-methoxycarbonylphenyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate (CID 163394166) is tert-butyl (3aR,7aR)-2-(3-chloro-4-methoxycarbonylphenyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aR)-2-(3-chloro-4-methoxycarbonylphenyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aR)-2-(3-chloro-4-methoxycarbonylphenyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate is COC(=O)c1ccc(N2C[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@]3(F)C2=O)cc1Cl.
What is the InChIKey of tert-butyl (3aR,7aR)-2-(3-chloro-4-methoxycarbonylphenyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The InChIKey is IANFZIYNWNLEOL-FKIZINRSSA-N. The full InChI is InChI=1S/C20H24ClFN2O5/c1-19(2,3)29-18(27)23-8-7-20(22)12(10-23)11-24(17(20)26)13-5-6-14(15(21)9-13)16(25)28-4/h5-6,9,12H,7-8,10-11H2,1-4H3/t12-,20+/m0/s1.
What are the key properties of tert-butyl (3aR,7aR)-2-(3-chloro-4-methoxycarbonylphenyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate?
tert-butyl (3aR,7aR)-2-(3-chloro-4-methoxycarbonylphenyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate has a molecular weight of 426.87 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aR)-2-(3-chloro-4-methoxycarbonylphenyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 163394166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).