tert-butyl (1R,3S,4S)-3-[(3R)-4-amino-3-[[2,3-difluoro-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]phenyl]methyl]-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C31H40F2N4O5 — CID 152881571

IUPACtert-butyl (1R,3S,4S)-3-[(3R)-4-amino-3-[[2,3-difluoro-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]phenyl]methyl]-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)C[C@@H](Cc1ccc(-c2cnn(CC3CCOCC3)c2)c(F)c1F)C(N)=O
InChIInChI=1S/C31H40F2N4O5/c1-31(2,3)42-30(40)37-23-6-4-20(13-23)28(37)25(38)14-21(29(34)39)12-19-5-7-24(27(33)26(19)32)22-15-35-36(17-22)16-18-8-10-41-11-9-18/h5,7,15,17-18,20-21,23,28H,4,6,8-14,16H2,1-3H3,(H2,34,39)/t20-,21+,23+,28-/m0/s1
InChIKeyUBORXIHBXDNEBW-VUZRLSQNSA-N
MW586.68 g/mol
LogP4.65
Rot. Bonds9

About tert-butyl (1R,3S,4S)-3-[(3R)-4-amino-3-[[2,3-difluoro-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]phenyl]methyl]-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[(3R)-4-amino-3-[[2,3-difluoro-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]phenyl]methyl]-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 152881571) has the molecular formula C31H40F2N4O5 and a molecular weight of 586.68 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[(3R)-4-amino-3-[[2,3-difluoro-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]phenyl]methyl]-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[(3R)-4-amino-3-[[2,3-difluoro-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]phenyl]methyl]-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID152881571
Molecular FormulaC31H40F2N4O5
Molecular Weight586.68 g/mol
Exact Mass586.30
IUPAC Nametert-butyl (1R,3S,4S)-3-[(3R)-4-amino-3-[[2,3-difluoro-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]phenyl]methyl]-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)C[C@@H](Cc1ccc(-c2cnn(CC3CCOCC3)c2)c(F)c1F)C(N)=O
InChIInChI=1S/C31H40F2N4O5/c1-31(2,3)42-30(40)37-23-6-4-20(13-23)28(37)25(38)14-21(29(34)39)12-19-5-7-24(27(33)26(19)32)22-15-35-36(17-22)16-18-8-10-41-11-9-18/h5,7,15,17-18,20-21,23,28H,4,6,8-14,16H2,1-3H3,(H2,34,39)/t20-,21+,23+,28-/m0/s1
InChIKeyUBORXIHBXDNEBW-VUZRLSQNSA-N
XLogP4.65
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.68
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,3S,4S)-3-[(3R)-4-amino-3-[[2,3-difluoro-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]phenyl]methyl]-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[1-cyano-2-[5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123483180
tert-butyl (1R,3S,4S)-3-[(3R)-3-[[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]methyl]-4-amino-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158408776
tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123972263
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 159794475
tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[1-(oxan-2-ylmethyl)pyrazol-4-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123946865
tert-butyl 3-[[1-amino-3-[4-(4-amino-3-methylsulfonylphenyl)-2,3-difluorophenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123494057
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
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tert-butyl (1R,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
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tert-butyl 4-[[4-(4-fluoro-2-hydroxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172907087
tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[1-(2-acetamidoethyl)pyrazol-4-yl]-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90440093
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158754424

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[(3R)-4-amino-3-[[2,3-difluoro-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]phenyl]methyl]-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[(3R)-4-amino-3-[[2,3-difluoro-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]phenyl]methyl]-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 152881571) is tert-butyl (1R,3S,4S)-3-[(3R)-4-amino-3-[[2,3-difluoro-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]phenyl]methyl]-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[(3R)-4-amino-3-[[2,3-difluoro-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]phenyl]methyl]-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[(3R)-4-amino-3-[[2,3-difluoro-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]phenyl]methyl]-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)C[C@@H](Cc1ccc(-c2cnn(CC3CCOCC3)c2)c(F)c1F)C(N)=O.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[(3R)-4-amino-3-[[2,3-difluoro-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]phenyl]methyl]-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UBORXIHBXDNEBW-VUZRLSQNSA-N. The full InChI is InChI=1S/C31H40F2N4O5/c1-31(2,3)42-30(40)37-23-6-4-20(13-23)28(37)25(38)14-21(29(34)39)12-19-5-7-24(27(33)26(19)32)22-15-35-36(17-22)16-18-8-10-41-11-9-18/h5,7,15,17-18,20-21,23,28H,4,6,8-14,16H2,1-3H3,(H2,34,39)/t20-,21+,23+,28-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[(3R)-4-amino-3-[[2,3-difluoro-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]phenyl]methyl]-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[(3R)-4-amino-3-[[2,3-difluoro-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]phenyl]methyl]-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 586.68 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[(3R)-4-amino-3-[[2,3-difluoro-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]phenyl]methyl]-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 152881571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).