tert-butyl 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

C29H43FN4O3 — CID 46234059

About tert-butyl 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 46234059) has the molecular formula C29H43FN4O3 and a molecular weight of 514.69 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 46234059
• Molecular Formula: C29H43FN4O3
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.33
• IUPAC Name: tert-butyl 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• SMILES: C[C@H]1CCCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(C(=O)OC(C)(C)C)CC4)C3=O)c(F)c2)C1
• InChI: InChI=1S/C29H43FN4O3/c1-21-7-5-6-14-33(21)23-10-15-32(20-23)22-8-9-25(24(30)19-22)34-18-13-29(26(34)35)11-16-31(17-12-29)27(36)37-28(2,3)4/h8-9,19,21,23H,5-7,10-18,20H2,1-4H3/t21-,23-/m0/s1
• InChIKey: BUANHUJQTZLXSX-GMAHTHKFSA-N
• XLogP: 5.03
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of tert-butyl 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 46234059) is tert-butyl 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for tert-butyl 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate is C[C@H]1CCCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(C(=O)OC(C)(C)C)CC4)C3=O)c(F)c2)C1.

What is the InChIKey of tert-butyl 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?

The InChIKey is BUANHUJQTZLXSX-GMAHTHKFSA-N. The full InChI is InChI=1S/C29H43FN4O3/c1-21-7-5-6-14-33(21)23-10-15-32(20-23)22-8-9-25(24(30)19-22)34-18-13-29(26(34)35)11-16-31(17-12-29)27(36)37-28(2,3)4/h8-9,19,21,23H,5-7,10-18,20H2,1-4H3/t21-,23-/m0/s1.

What are the key properties of tert-butyl 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?

tert-butyl 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 514.69 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 46234059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).