5-O-tert-butyl 7a-O-methyl (3aR,7aS)-2-benzyl-3a-fluoro-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-5,7a-dicarboxylate

C21H29FN2O4 — CID 162412395

IUPAC5-O-tert-butyl 7a-O-methyl (3aR,7aS)-2-benzyl-3a-fluoro-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-5,7a-dicarboxylate
SMILESCOC(=O)[C@@]12CCN(C(=O)OC(C)(C)C)C[C@]1(F)CN(Cc1ccccc1)C2
InChIInChI=1S/C21H29FN2O4/c1-19(2,3)28-18(26)24-11-10-20(17(25)27-4)13-23(14-21(20,22)15-24)12-16-8-6-5-7-9-16/h5-9H,10-15H2,1-4H3/t20-,21+/m0/s1
InChIKeySFQBGUOYMUEMNJ-LEWJYISDSA-N
MW392.47 g/mol
LogP3.01
Rot. Bonds3

About 5-O-tert-butyl 7a-O-methyl (3aR,7aS)-2-benzyl-3a-fluoro-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-5,7a-dicarboxylate

5-O-tert-butyl 7a-O-methyl (3aR,7aS)-2-benzyl-3a-fluoro-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-5,7a-dicarboxylate (PubChem CID 162412395) has the molecular formula C21H29FN2O4 and a molecular weight of 392.47 g/mol. Its IUPAC name is 5-O-tert-butyl 7a-O-methyl (3aR,7aS)-2-benzyl-3a-fluoro-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-5,7a-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 7a-O-methyl (3aR,7aS)-2-benzyl-3a-fluoro-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-5,7a-dicarboxylate
PubChem CID162412395
Molecular FormulaC21H29FN2O4
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name5-O-tert-butyl 7a-O-methyl (3aR,7aS)-2-benzyl-3a-fluoro-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-5,7a-dicarboxylate
SMILESCOC(=O)[C@@]12CCN(C(=O)OC(C)(C)C)C[C@]1(F)CN(Cc1ccccc1)C2
InChIInChI=1S/C21H29FN2O4/c1-19(2,3)28-18(26)24-11-10-20(17(25)27-4)13-23(14-21(20,22)15-24)12-16-8-6-5-7-9-16/h5-9H,10-15H2,1-4H3/t20-,21+/m0/s1
InChIKeySFQBGUOYMUEMNJ-LEWJYISDSA-N
XLogP3.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-O-tert-butyl 7a-O-methyl (3aR,7aS)-2-benzyl-3a-fluoro-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-5,7a-dicarboxylate with MolForge

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Related Compounds

tert-butyl (3aR,7aS)-1-benzyl-3a-methyl-4-oxo-3,5,7,7a-tetrahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 118733447
4-[4-(3-Benzyl-5-methyl-2-oxo-1,3-oxazolidin-5-yl)piperidin-1-yl]butanoic acid
CID 118740169
rel-tert-Butyl (3aS,7aS)-2-benzyl-7a-(trifluoromethyl)octahydro-5H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 162412399
2-Tert-butyl 8-ethyl 6-benzyl-2,6-diazaspiro[3.4]octane-2,8-dicarboxylate
CID 126844654
8-Tert-butyl 4-ethyl 2-benzyl-2,8-diazaspiro[4.5]decane-4,8-dicarboxylate
CID 126844714
6-Benzyl-2-Boc-2,6-diaza-spiro[3.4]octane-8-carboxylic acid methyl ester
CID 135028728
Methyl 4-[7-(2,3-difluorobenzyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-4-oxobutanoate
CID 45179711
4-[3-[(3,4-Difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethyl-4-oxobutanoic acid
CID 11992226
Tert-butyl 2-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 71076523
ethyl (3S,4R)-1-benzyl-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate
CID 155697948
Tert-butyl 2-[(2,5-difluorophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 171060067
1-O-tert-butyl 4-O-ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidine-1,4-dicarboxylate
CID 177018036

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 7a-O-methyl (3aR,7aS)-2-benzyl-3a-fluoro-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-5,7a-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 7a-O-methyl (3aR,7aS)-2-benzyl-3a-fluoro-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-5,7a-dicarboxylate (CID 162412395) is 5-O-tert-butyl 7a-O-methyl (3aR,7aS)-2-benzyl-3a-fluoro-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-5,7a-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 7a-O-methyl (3aR,7aS)-2-benzyl-3a-fluoro-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-5,7a-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 7a-O-methyl (3aR,7aS)-2-benzyl-3a-fluoro-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-5,7a-dicarboxylate is COC(=O)[C@@]12CCN(C(=O)OC(C)(C)C)C[C@]1(F)CN(Cc1ccccc1)C2.
What is the InChIKey of 5-O-tert-butyl 7a-O-methyl (3aR,7aS)-2-benzyl-3a-fluoro-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-5,7a-dicarboxylate?
The InChIKey is SFQBGUOYMUEMNJ-LEWJYISDSA-N. The full InChI is InChI=1S/C21H29FN2O4/c1-19(2,3)28-18(26)24-11-10-20(17(25)27-4)13-23(14-21(20,22)15-24)12-16-8-6-5-7-9-16/h5-9H,10-15H2,1-4H3/t20-,21+/m0/s1.
What are the key properties of 5-O-tert-butyl 7a-O-methyl (3aR,7aS)-2-benzyl-3a-fluoro-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-5,7a-dicarboxylate?
5-O-tert-butyl 7a-O-methyl (3aR,7aS)-2-benzyl-3a-fluoro-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-5,7a-dicarboxylate has a molecular weight of 392.47 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 7a-O-methyl (3aR,7aS)-2-benzyl-3a-fluoro-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine-5,7a-dicarboxylate is sourced from PubChem (CID 162412395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).