tert-butyl (2R,4R)-2-[[(2S)-1-[(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate

C27H32FN5O4 — CID 156750640

About tert-butyl (2R,4R)-2-[[(2S)-1-[(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[[(2S)-1-[(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 156750640) has the molecular formula C27H32FN5O4 and a molecular weight of 509.58 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[[(2S)-1-[(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4R)-2-[[(2S)-1-[(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
• PubChem CID: 156750640
• Molecular Formula: C27H32FN5O4
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.24
• IUPAC Name: tert-butyl (2R,4R)-2-[[(2S)-1-[(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
• SMILES: C[C@H](NC(=O)[C@H]1C[C@H](c2ccccc2)CN1C(=O)OC(C)(C)C)C(=O)NCc1[nH]c2ccncc2c1F
• InChI: InChI=1S/C27H32FN5O4/c1-16(24(34)30-14-21-23(28)19-13-29-11-10-20(19)32-21)31-25(35)22-12-18(17-8-6-5-7-9-17)15-33(22)26(36)37-27(2,3)4/h5-11,13,16,18,22,32H,12,14-15H2,1-4H3,(H,30,34)(H,31,35)/t16-,18-,22+/m0/s1
• InChIKey: OWWUBYQNGOIWSI-SGXKBVARSA-N
• XLogP: 3.62
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[[(2S)-1-[(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4R)-2-[[(2S)-1-[(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate (CID 156750640) is tert-butyl (2R,4R)-2-[[(2S)-1-[(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4R)-2-[[(2S)-1-[(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4R)-2-[[(2S)-1-[(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate is C[C@H](NC(=O)[C@H]1C[C@H](c2ccccc2)CN1C(=O)OC(C)(C)C)C(=O)NCc1[nH]c2ccncc2c1F.

What is the InChIKey of tert-butyl (2R,4R)-2-[[(2S)-1-[(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?

The InChIKey is OWWUBYQNGOIWSI-SGXKBVARSA-N. The full InChI is InChI=1S/C27H32FN5O4/c1-16(24(34)30-14-21-23(28)19-13-29-11-10-20(19)32-21)31-25(35)22-12-18(17-8-6-5-7-9-17)15-33(22)26(36)37-27(2,3)4/h5-11,13,16,18,22,32H,12,14-15H2,1-4H3,(H,30,34)(H,31,35)/t16-,18-,22+/m0/s1.

What are the key properties of tert-butyl (2R,4R)-2-[[(2S)-1-[(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?

tert-butyl (2R,4R)-2-[[(2S)-1-[(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 509.58 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4R)-2-[[(2S)-1-[(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 156750640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).