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

C19H31FN2O5 — CID 167108356

IUPACtert-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
SMILESCCOC(=O)C(C)(C)CN1C[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@]2(F)C1=O
InChIInChI=1S/C19H31FN2O5/c1-7-26-15(24)18(5,6)12-22-11-13-10-21(16(25)27-17(2,3)4)9-8-19(13,20)14(22)23/h13H,7-12H2,1-6H3/t13-,19+/m0/s1
InChIKeyBDLYFZRCWZHJNB-ORAYPTAESA-N
MW386.46 g/mol
LogP2.38
Rot. Bonds4

About 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

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 (PubChem CID 167108356) has the molecular formula C19H31FN2O5 and a molecular weight of 386.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167108356
Molecular FormulaC19H31FN2O5
Molecular Weight386.46 g/mol
Exact Mass386.22
IUPAC Nametert-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
SMILESCCOC(=O)C(C)(C)CN1C[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@]2(F)C1=O
InChIInChI=1S/C19H31FN2O5/c1-7-26-15(24)18(5,6)12-22-11-13-10-21(16(25)27-17(2,3)4)9-8-19(13,20)14(22)23/h13H,7-12H2,1-6H3/t13-,19+/m0/s1
InChIKeyBDLYFZRCWZHJNB-ORAYPTAESA-N
XLogP2.38
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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tert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate
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CID 163394166
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(C)(C)CN1C[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@]2(F)C1=O.
What is the InChIKey of 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?
The InChIKey is BDLYFZRCWZHJNB-ORAYPTAESA-N. The full InChI is InChI=1S/C19H31FN2O5/c1-7-26-15(24)18(5,6)12-22-11-13-10-21(16(25)27-17(2,3)4)9-8-19(13,20)14(22)23/h13H,7-12H2,1-6H3/t13-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 386.46 g/mol, XLogP of 2.38, 4 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-ethoxy-2,2-dimethyl-3-oxopropyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 167108356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).