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

C28H34F2N2O5 — CID 163284332

IUPACbenzyl (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
SMILESCOc1ccc(COC(=O)C(C)(C)CN2CC[C@@H]3[C@H](C2)C(F)(F)CN3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H34F2N2O5/c1-27(2,25(33)36-16-21-9-11-22(35-3)12-10-21)18-31-14-13-24-23(15-31)28(29,30)19-32(24)26(34)37-17-20-7-5-4-6-8-20/h4-12,23-24H,13-19H2,1-3H3/t23-,24+/m0/s1
InChIKeyNFRCZFPRSIGENO-BJKOFHAPSA-N
MW516.59 g/mol
LogP4.74
Rot. Bonds8

About 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

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 (PubChem CID 163284332) has the molecular formula C28H34F2N2O5 and a molecular weight of 516.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID163284332
Molecular FormulaC28H34F2N2O5
Molecular Weight516.59 g/mol
Exact Mass516.24
IUPAC Namebenzyl (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
SMILESCOc1ccc(COC(=O)C(C)(C)CN2CC[C@@H]3[C@H](C2)C(F)(F)CN3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H34F2N2O5/c1-27(2,25(33)36-16-21-9-11-22(35-3)12-10-21)18-31-14-13-24-23(15-31)28(29,30)19-32(24)26(34)37-17-20-7-5-4-6-8-20/h4-12,23-24H,13-19H2,1-3H3/t23-,24+/m0/s1
InChIKeyNFRCZFPRSIGENO-BJKOFHAPSA-N
XLogP4.74
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
benzyl 3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanoate;hydrochloride
CID 68584094
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
benzyl 3,3-difluoro-5-(methoxymethylidene)-3a,4,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 163283987
benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate
CID 140788019
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
benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate
CID 71305291
benzyl 3-[(3aR,6aR)-1-benzyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethyl-3-oxopropanoate
CID 163284126
benzyl (3aS,6aR)-3,3-difluoro-4-oxo-5-trityl-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-1-carboxylate
CID 163284057
benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate
CID 101131554

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(COC(=O)C(C)(C)CN2CC[C@@H]3[C@H](C2)C(F)(F)CN3C(=O)OCc2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is NFRCZFPRSIGENO-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H34F2N2O5/c1-27(2,25(33)36-16-21-9-11-22(35-3)12-10-21)18-31-14-13-24-23(15-31)28(29,30)19-32(24)26(34)37-17-20-7-5-4-6-8-20/h4-12,23-24H,13-19H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 516.59 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163284332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).