3-[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]benzoic acid

C28H30FN3O5 — CID 90430110

IUPAC3-[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]benzoic acid
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2cccc(C(=O)O)c2)cc1F
InChIInChI=1S/C28H30FN3O5/c1-28(2,3)37-27(36)32-22-10-9-19(13-22)24(32)25(33)31-21(15-30)12-18-8-7-17(14-23(18)29)16-5-4-6-20(11-16)26(34)35/h4-8,11,14,19,21-22,24H,9-10,12-13H2,1-3H3,(H,31,33)(H,34,35)/t19-,21-,22+,24-/m0/s1
InChIKeyMUBJDYSGASVMIN-KZDDHRSZSA-N
MW507.56 g/mol
LogP4.53
Rot. Bonds6

About 3-[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]benzoic acid

3-[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]benzoic acid (PubChem CID 90430110) has the molecular formula C28H30FN3O5 and a molecular weight of 507.56 g/mol. Its IUPAC name is 3-[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]benzoic acid.

Molecular Properties

Compound Name3-[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]benzoic acid
PubChem CID90430110
Molecular FormulaC28H30FN3O5
Molecular Weight507.56 g/mol
Exact Mass507.22
IUPAC Name3-[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]benzoic acid
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2cccc(C(=O)O)c2)cc1F
InChIInChI=1S/C28H30FN3O5/c1-28(2,3)37-27(36)32-22-10-9-19(13-22)24(32)25(33)31-21(15-30)12-18-8-7-17(14-23(18)29)16-5-4-6-20(11-16)26(34)35/h4-8,11,14,19,21-22,24H,9-10,12-13H2,1-3H3,(H,31,33)(H,34,35)/t19-,21-,22+,24-/m0/s1
InChIKeyMUBJDYSGASVMIN-KZDDHRSZSA-N
XLogP4.53
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[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]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[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]benzoic acid?
The IUPAC name of 3-[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]benzoic acid (CID 90430110) is 3-[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]benzoic acid.
What is the SMILES notation for 3-[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]benzoic acid?
The canonical SMILES for 3-[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]benzoic acid is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2cccc(C(=O)O)c2)cc1F.
What is the InChIKey of 3-[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]benzoic acid?
The InChIKey is MUBJDYSGASVMIN-KZDDHRSZSA-N. The full InChI is InChI=1S/C28H30FN3O5/c1-28(2,3)37-27(36)32-22-10-9-19(13-22)24(32)25(33)31-21(15-30)12-18-8-7-17(14-23(18)29)16-5-4-6-20(11-16)26(34)35/h4-8,11,14,19,21-22,24H,9-10,12-13H2,1-3H3,(H,31,33)(H,34,35)/t19-,21-,22+,24-/m0/s1.
What are the key properties of 3-[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]benzoic acid?
3-[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]benzoic acid has a molecular weight of 507.56 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]benzoic acid is sourced from PubChem (CID 90430110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).