tert-butyl 3-[6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C27H37ClF2N6O3 — CID 170198758

IUPACtert-butyl 3-[6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC=N/C(Cl)=C(/F)c1nc(OC[C@]23CCCN2C[C@@H](F)C3)nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C27H37ClF2N6O3/c1-16-21(20(30)22(28)31-5)32-24(38-15-27-9-6-10-35(27)12-17(29)11-27)33-23(16)34-13-18-7-8-19(14-34)36(18)25(37)39-26(2,3)4/h17-19H,5-15H2,1-4H3/b22-20+/t17-,18?,19?,27+/m0/s1
InChIKeyLKKKNMCRWIDMRK-ZDQSCARZSA-N
MW567.08 g/mol
LogP4.86
Rot. Bonds6

About tert-butyl 3-[6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170198758) has the molecular formula C27H37ClF2N6O3 and a molecular weight of 567.08 g/mol. Its IUPAC name is tert-butyl 3-[6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID170198758
Molecular FormulaC27H37ClF2N6O3
Molecular Weight567.08 g/mol
Exact Mass566.26
IUPAC Nametert-butyl 3-[6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC=N/C(Cl)=C(/F)c1nc(OC[C@]23CCCN2C[C@@H](F)C3)nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C27H37ClF2N6O3/c1-16-21(20(30)22(28)31-5)32-24(38-15-27-9-6-10-35(27)12-17(29)11-27)33-23(16)34-13-18-7-8-19(14-34)36(18)25(37)39-26(2,3)4/h17-19H,5-15H2,1-4H3/b22-20+/t17-,18?,19?,27+/m0/s1
InChIKeyLKKKNMCRWIDMRK-ZDQSCARZSA-N
XLogP4.86
TPSA83.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.08
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170198758) is tert-butyl 3-[6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C=N/C(Cl)=C(/F)c1nc(OC[C@]23CCCN2C[C@@H](F)C3)nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 3-[6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LKKKNMCRWIDMRK-ZDQSCARZSA-N. The full InChI is InChI=1S/C27H37ClF2N6O3/c1-16-21(20(30)22(28)31-5)32-24(38-15-27-9-6-10-35(27)12-17(29)11-27)33-23(16)34-13-18-7-8-19(14-34)36(18)25(37)39-26(2,3)4/h17-19H,5-15H2,1-4H3/b22-20+/t17-,18?,19?,27+/m0/s1.
What are the key properties of tert-butyl 3-[6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 567.08 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170198758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).