benzyl (3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate;benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;oxalic acid

C44H49ClN10O8 — CID 169428563

About benzyl (3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate;benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;oxalic acid

benzyl (3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate;benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;oxalic acid (PubChem CID 169428563) has the molecular formula C44H49ClN10O8 and a molecular weight of 881.39 g/mol. Its IUPAC name is benzyl (3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate;benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;oxalic acid.

Molecular Properties

• Compound Name: benzyl (3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate;benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;oxalic acid
• PubChem CID: 169428563
• Molecular Formula: C44H49ClN10O8
• Molecular Weight: 881.39 g/mol
• Exact Mass: 880.34
• IUPAC Name: benzyl (3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate;benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;oxalic acid
• SMILES: C[C@H]1CN(C(=O)OCc2ccccc2)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)OCc2ccccc2)[C@]12CCNC2.Clc1ncnc2[nH]ccc12.O=C(O)C(=O)O
• InChI: InChI=1S/C21H23N5O2.C15H20N2O2.C6H4ClN3.C2H2O4/c1-15-11-26(20(27)28-12-16-5-3-2-4-6-16)21(15)8-10-25(13-21)19-17-7-9-22-18(17)23-14-24-19;1-12-9-17(15(12)7-8-16-11-15)14(18)19-10-13-5-3-2-4-6-13;7-5-4-1-2-8-6(4)10-3-9-5;3-1(4)2(5)6/h2-7,9,14-15H,8,10-13H2,1H3,(H,22,23,24);2-6,12,16H,7-11H2,1H3;1-3H,(H,8,9,10);(H,3,4)(H,5,6)/t15-,21-;12-,15-;;/m00../s1
• InChIKey: FEEVMXDGYJQCJS-JMQYQCQJSA-N
• XLogP: 5.97
• TPSA: 232.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.39
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate;benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;oxalic acid?

The IUPAC name of benzyl (3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate;benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;oxalic acid (CID 169428563) is benzyl (3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate;benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;oxalic acid.

What is the SMILES notation for benzyl (3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate;benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;oxalic acid?

The canonical SMILES for benzyl (3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate;benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;oxalic acid is C[C@H]1CN(C(=O)OCc2ccccc2)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)OCc2ccccc2)[C@]12CCNC2.Clc1ncnc2[nH]ccc12.O=C(O)C(=O)O.

What is the InChIKey of benzyl (3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate;benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;oxalic acid?

The InChIKey is FEEVMXDGYJQCJS-JMQYQCQJSA-N. The full InChI is InChI=1S/C21H23N5O2.C15H20N2O2.C6H4ClN3.C2H2O4/c1-15-11-26(20(27)28-12-16-5-3-2-4-6-16)21(15)8-10-25(13-21)19-17-7-9-22-18(17)23-14-24-19;1-12-9-17(15(12)7-8-16-11-15)14(18)19-10-13-5-3-2-4-6-13;7-5-4-1-2-8-6(4)10-3-9-5;3-1(4)2(5)6/h2-7,9,14-15H,8,10-13H2,1H3,(H,22,23,24);2-6,12,16H,7-11H2,1H3;1-3H,(H,8,9,10);(H,3,4)(H,5,6)/t15-,21-;12-,15-;;/m00../s1.

What are the key properties of benzyl (3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate;benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;oxalic acid?

benzyl (3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate;benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;oxalic acid has a molecular weight of 881.39 g/mol, XLogP of 5.97, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate;benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;oxalic acid is sourced from PubChem (CID 169428563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).