tert-butyl (1R,5S)-3-[7-bromo-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C27H36BrFN6O4 — CID 175990222

IUPACtert-butyl (1R,5S)-3-[7-bromo-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCn1c(=O)c(Br)cc2nc(OC[C@]34CCCN3C[C@@H](F)C4)nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c21
InChIInChI=1S/C27H36BrFN6O4/c1-26(2,3)39-25(37)35-17-6-7-18(35)14-33(13-17)22-21-20(10-19(28)23(36)32(21)4)30-24(31-22)38-15-27-8-5-9-34(27)12-16(29)11-27/h10,16-18H,5-9,11-15H2,1-4H3/t16-,17-,18+,27+/m0/s1
InChIKeyWSBCUCPCGYVRNT-WJBMXVDXSA-N
MW607.53 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl (1R,5S)-3-[7-bromo-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[7-bromo-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175990222) has the molecular formula C27H36BrFN6O4 and a molecular weight of 607.53 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-bromo-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[7-bromo-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID175990222
Molecular FormulaC27H36BrFN6O4
Molecular Weight607.53 g/mol
Exact Mass606.20
IUPAC Nametert-butyl (1R,5S)-3-[7-bromo-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCn1c(=O)c(Br)cc2nc(OC[C@]34CCCN3C[C@@H](F)C4)nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c21
InChIInChI=1S/C27H36BrFN6O4/c1-26(2,3)39-25(37)35-17-6-7-18(35)14-33(13-17)22-21-20(10-19(28)23(36)32(21)4)30-24(31-22)38-15-27-8-5-9-34(27)12-16(29)11-27/h10,16-18H,5-9,11-15H2,1-4H3/t16-,17-,18+,27+/m0/s1
InChIKeyWSBCUCPCGYVRNT-WJBMXVDXSA-N
XLogP3.63
TPSA93.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1R,5S)-3-[7-bromo-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[7-bromo-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[7-bromo-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 175990222) is tert-butyl (1R,5S)-3-[7-bromo-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[7-bromo-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[7-bromo-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cn1c(=O)c(Br)cc2nc(OC[C@]34CCCN3C[C@@H](F)C4)nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c21.
What is the InChIKey of tert-butyl (1R,5S)-3-[7-bromo-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is WSBCUCPCGYVRNT-WJBMXVDXSA-N. The full InChI is InChI=1S/C27H36BrFN6O4/c1-26(2,3)39-25(37)35-17-6-7-18(35)14-33(13-17)22-21-20(10-19(28)23(36)32(21)4)30-24(31-22)38-15-27-8-5-9-34(27)12-16(29)11-27/h10,16-18H,5-9,11-15H2,1-4H3/t16-,17-,18+,27+/m0/s1.
What are the key properties of tert-butyl (1R,5S)-3-[7-bromo-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[7-bromo-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 607.53 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[7-bromo-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175990222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).