tert-butyl 4-[1-amino-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate

C37H49BF2N2O8 — CID 156746434

IUPACtert-butyl 4-[1-amino-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate
SMILESCOc1c(C[C@@H](NC(=O)C(N)c2c(F)cc(C(=O)OC(C)(C)C)cc2F)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C37H49BF2N2O8/c1-34(2,3)47-32(44)20-14-23(39)28(24(40)15-20)29(41)31(43)42-27(38-49-26-18-21-17-25(36(21,7)8)37(26,9)50-38)16-19-12-11-13-22(30(19)46-10)33(45)48-35(4,5)6/h11-15,21,25-27,29H,16-18,41H2,1-10H3,(H,42,43)/t21-,25-,26+,27+,29?,37-/m0/s1
InChIKeyMISRNWFPXHLNFX-OSDNMXICSA-N
MW698.61 g/mol
LogP5.88
Rot. Bonds9

About tert-butyl 4-[1-amino-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate

tert-butyl 4-[1-amino-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate (PubChem CID 156746434) has the molecular formula C37H49BF2N2O8 and a molecular weight of 698.61 g/mol. Its IUPAC name is tert-butyl 4-[1-amino-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[1-amino-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate
PubChem CID156746434
Molecular FormulaC37H49BF2N2O8
Molecular Weight698.61 g/mol
Exact Mass698.36
IUPAC Nametert-butyl 4-[1-amino-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate
SMILESCOc1c(C[C@@H](NC(=O)C(N)c2c(F)cc(C(=O)OC(C)(C)C)cc2F)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C37H49BF2N2O8/c1-34(2,3)47-32(44)20-14-23(39)28(24(40)15-20)29(41)31(43)42-27(38-49-26-18-21-17-25(36(21,7)8)37(26,9)50-38)16-19-12-11-13-22(30(19)46-10)33(45)48-35(4,5)6/h11-15,21,25-27,29H,16-18,41H2,1-10H3,(H,42,43)/t21-,25-,26+,27+,29?,37-/m0/s1
InChIKeyMISRNWFPXHLNFX-OSDNMXICSA-N
XLogP5.88
TPSA135.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.61
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-[1-amino-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-amino-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate?
The IUPAC name of tert-butyl 4-[1-amino-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate (CID 156746434) is tert-butyl 4-[1-amino-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate.
What is the SMILES notation for tert-butyl 4-[1-amino-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate?
The canonical SMILES for tert-butyl 4-[1-amino-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate is COc1c(C[C@@H](NC(=O)C(N)c2c(F)cc(C(=O)OC(C)(C)C)cc2F)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[1-amino-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate?
The InChIKey is MISRNWFPXHLNFX-OSDNMXICSA-N. The full InChI is InChI=1S/C37H49BF2N2O8/c1-34(2,3)47-32(44)20-14-23(39)28(24(40)15-20)29(41)31(43)42-27(38-49-26-18-21-17-25(36(21,7)8)37(26,9)50-38)16-19-12-11-13-22(30(19)46-10)33(45)48-35(4,5)6/h11-15,21,25-27,29H,16-18,41H2,1-10H3,(H,42,43)/t21-,25-,26+,27+,29?,37-/m0/s1.
What are the key properties of tert-butyl 4-[1-amino-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate?
tert-butyl 4-[1-amino-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate has a molecular weight of 698.61 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-amino-2-[[(1S)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-3,5-difluorobenzoate is sourced from PubChem (CID 156746434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).