tert-butyl (5R)-5-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-6-azaspiro[3.4]octane-6-carboxylate

C30H37ClN6O3 — CID 175932468

About tert-butyl (5R)-5-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl (5R)-5-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 175932468) has the molecular formula C30H37ClN6O3 and a molecular weight of 565.12 g/mol. Its IUPAC name is tert-butyl (5R)-5-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5R)-5-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-6-azaspiro[3.4]octane-6-carboxylate
• PubChem CID: 175932468
• Molecular Formula: C30H37ClN6O3
• Molecular Weight: 565.12 g/mol
• Exact Mass: 564.26
• IUPAC Name: tert-butyl (5R)-5-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-6-azaspiro[3.4]octane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CCC2)[C@H]1[C@@H](C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C30H37ClN6O3/c1-29(2,3)40-28(39)37-14-12-30(10-4-11-30)24(37)23(20-5-7-21(31)8-6-20)27(38)36-17-15-35(16-18-36)26-22-9-13-32-25(22)33-19-34-26/h5-9,13,19,23-24H,4,10-12,14-18H2,1-3H3,(H,32,33,34)/t23-,24+/m0/s1
• InChIKey: KLMASFSGVLVLBO-BJKOFHAPSA-N
• XLogP: 5.22
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.12
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-6-azaspiro[3.4]octane-6-carboxylate?

The IUPAC name of tert-butyl (5R)-5-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-6-azaspiro[3.4]octane-6-carboxylate (CID 175932468) is tert-butyl (5R)-5-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-6-azaspiro[3.4]octane-6-carboxylate.

What is the SMILES notation for tert-butyl (5R)-5-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-6-azaspiro[3.4]octane-6-carboxylate?

The canonical SMILES for tert-butyl (5R)-5-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-6-azaspiro[3.4]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC2)[C@H]1[C@@H](C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.

What is the InChIKey of tert-butyl (5R)-5-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-6-azaspiro[3.4]octane-6-carboxylate?

The InChIKey is KLMASFSGVLVLBO-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H37ClN6O3/c1-29(2,3)40-28(39)37-14-12-30(10-4-11-30)24(37)23(20-5-7-21(31)8-6-20)27(38)36-17-15-35(16-18-36)26-22-9-13-32-25(22)33-19-34-26/h5-9,13,19,23-24H,4,10-12,14-18H2,1-3H3,(H,32,33,34)/t23-,24+/m0/s1.

What are the key properties of tert-butyl (5R)-5-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-6-azaspiro[3.4]octane-6-carboxylate?

tert-butyl (5R)-5-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 565.12 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5R)-5-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 175932468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).