tert-butyl (1R,3S,4S)-3-[[(1R)-2-[4-bromo-2-fluoro-5-[hydroxy(methoxy)methyl]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C23H29BrFN3O5 — CID 170151984

IUPACtert-butyl (1R,3S,4S)-3-[[(1R)-2-[4-bromo-2-fluoro-5-[hydroxy(methoxy)methyl]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(O)c1cc(C[C@H](C#N)NC(=O)[C@@H]2[C@H]3CC[C@H](C3)N2C(=O)OC(C)(C)C)c(F)cc1Br
InChIInChI=1S/C23H29BrFN3O5/c1-23(2,3)33-22(31)28-15-6-5-12(8-15)19(28)20(29)27-14(11-26)7-13-9-16(21(30)32-4)17(24)10-18(13)25/h9-10,12,14-15,19,21,30H,5-8H2,1-4H3,(H,27,29)/t12-,14+,15+,19-,21?/m0/s1
InChIKeyPONYEZLUNMDDHL-GEDADFFHSA-N
MW526.40 g/mol
LogP3.56
Rot. Bonds6

About tert-butyl (1R,3S,4S)-3-[[(1R)-2-[4-bromo-2-fluoro-5-[hydroxy(methoxy)methyl]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[(1R)-2-[4-bromo-2-fluoro-5-[hydroxy(methoxy)methyl]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 170151984) has the molecular formula C23H29BrFN3O5 and a molecular weight of 526.40 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(1R)-2-[4-bromo-2-fluoro-5-[hydroxy(methoxy)methyl]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[[(1R)-2-[4-bromo-2-fluoro-5-[hydroxy(methoxy)methyl]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID170151984
Molecular FormulaC23H29BrFN3O5
Molecular Weight526.40 g/mol
Exact Mass525.13
IUPAC Nametert-butyl (1R,3S,4S)-3-[[(1R)-2-[4-bromo-2-fluoro-5-[hydroxy(methoxy)methyl]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(O)c1cc(C[C@H](C#N)NC(=O)[C@@H]2[C@H]3CC[C@H](C3)N2C(=O)OC(C)(C)C)c(F)cc1Br
InChIInChI=1S/C23H29BrFN3O5/c1-23(2,3)33-22(31)28-15-6-5-12(8-15)19(28)20(29)27-14(11-26)7-13-9-16(21(30)32-4)17(24)10-18(13)25/h9-10,12,14-15,19,21,30H,5-8H2,1-4H3,(H,27,29)/t12-,14+,15+,19-,21?/m0/s1
InChIKeyPONYEZLUNMDDHL-GEDADFFHSA-N
XLogP3.56
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.40
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1R,3S,4S)-3-[[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430159
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-morpholin-4-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90443232
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430532
tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[4-(methanesulfonamido)phenyl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123230556
tert-butyl 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123374763
tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430164
tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1-benzylpiperidin-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430488
tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(4,5-dibromo-3-fluorothiophen-2-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90431347
4-[4-[(2S)-2-cyano-2-[[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylic acid
CID 90443153
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-ethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430198
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonyl-2-oxo-1-pyridinyl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430558
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(2-oxo-3H-1-benzofuran-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430251

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1R)-2-[4-bromo-2-fluoro-5-[hydroxy(methoxy)methyl]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1R)-2-[4-bromo-2-fluoro-5-[hydroxy(methoxy)methyl]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 170151984) is tert-butyl (1R,3S,4S)-3-[[(1R)-2-[4-bromo-2-fluoro-5-[hydroxy(methoxy)methyl]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[(1R)-2-[4-bromo-2-fluoro-5-[hydroxy(methoxy)methyl]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(1R)-2-[4-bromo-2-fluoro-5-[hydroxy(methoxy)methyl]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is COC(O)c1cc(C[C@H](C#N)NC(=O)[C@@H]2[C@H]3CC[C@H](C3)N2C(=O)OC(C)(C)C)c(F)cc1Br.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(1R)-2-[4-bromo-2-fluoro-5-[hydroxy(methoxy)methyl]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PONYEZLUNMDDHL-GEDADFFHSA-N. The full InChI is InChI=1S/C23H29BrFN3O5/c1-23(2,3)33-22(31)28-15-6-5-12(8-15)19(28)20(29)27-14(11-26)7-13-9-16(21(30)32-4)17(24)10-18(13)25/h9-10,12,14-15,19,21,30H,5-8H2,1-4H3,(H,27,29)/t12-,14+,15+,19-,21?/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[[(1R)-2-[4-bromo-2-fluoro-5-[hydroxy(methoxy)methyl]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[[(1R)-2-[4-bromo-2-fluoro-5-[hydroxy(methoxy)methyl]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 526.40 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[[(1R)-2-[4-bromo-2-fluoro-5-[hydroxy(methoxy)methyl]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 170151984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).