tert-butyl 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

C19H25FN4O4 — CID 171650964

IUPACtert-butyl 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(OC[C@@]34CCCN3C[C@H](F)C4)ncc2C1=O
InChIInChI=1S/C19H25FN4O4/c1-18(2,3)28-17(26)24-10-14-13(15(24)25)8-21-16(22-14)27-11-19-5-4-6-23(19)9-12(20)7-19/h8,12H,4-7,9-11H2,1-3H3/t12-,19+/m1/s1
InChIKeyZFTXMRBHCCUHPI-BLVKFPJESA-N
MW392.43 g/mol
LogP2.32
Rot. Bonds3

About tert-butyl 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 171650964) has the molecular formula C19H25FN4O4 and a molecular weight of 392.43 g/mol. Its IUPAC name is tert-butyl 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID171650964
Molecular FormulaC19H25FN4O4
Molecular Weight392.43 g/mol
Exact Mass392.19
IUPAC Nametert-butyl 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(OC[C@@]34CCCN3C[C@H](F)C4)ncc2C1=O
InChIInChI=1S/C19H25FN4O4/c1-18(2,3)28-17(26)24-10-14-13(15(24)25)8-21-16(22-14)27-11-19-5-4-6-23(19)9-12(20)7-19/h8,12H,4-7,9-11H2,1-3H3/t12-,19+/m1/s1
InChIKeyZFTXMRBHCCUHPI-BLVKFPJESA-N
XLogP2.32
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 171650964) is tert-butyl 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(OC[C@@]34CCCN3C[C@H](F)C4)ncc2C1=O.
What is the InChIKey of tert-butyl 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is ZFTXMRBHCCUHPI-BLVKFPJESA-N. The full InChI is InChI=1S/C19H25FN4O4/c1-18(2,3)28-17(26)24-10-14-13(15(24)25)8-21-16(22-14)27-11-19-5-4-6-23(19)9-12(20)7-19/h8,12H,4-7,9-11H2,1-3H3/t12-,19+/m1/s1.
What are the key properties of tert-butyl 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 392.43 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 171650964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).