tert-butyl (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate;4-tert-butylpiperidine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C64H86N4O11 — CID 161414616

About tert-butyl (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate;4-tert-butylpiperidine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

tert-butyl (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate;4-tert-butylpiperidine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 161414616) has the molecular formula C64H86N4O11 and a molecular weight of 1087.41 g/mol. Its IUPAC name is tert-butyl (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate;4-tert-butylpiperidine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate;4-tert-butylpiperidine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
• PubChem CID: 161414616
• Molecular Formula: C64H86N4O11
• Molecular Weight: 1087.41 g/mol
• Exact Mass: 1086.63
• IUPAC Name: tert-butyl (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate;4-tert-butylpiperidine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
• SMILES: CC(C)(C)C1CCNCC1.CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C32H42N2O5.C23H25NO6.C9H19N/c1-31(2,3)21-15-17-34(18-16-21)29(36)27(19-28(35)39-32(4,5)6)33-30(37)38-20-26-24-13-9-7-11-22(24)23-12-8-10-14-25(23)26;1-23(2,3)30-20(25)12-19(21(26)27)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18;1-9(2,3)8-4-6-10-7-5-8/h7-14,21,26-27H,15-20H2,1-6H3,(H,33,37);4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,26,27);8,10H,4-7H2,1-3H3/t27-;19-;/m00./s1
• InChIKey: VVXLFSOJSZKVCN-XBPGSDRDSA-N
• XLogP: 11.65
• TPSA: 198.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.41
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate;4-tert-butylpiperidine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

The IUPAC name of tert-butyl (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate;4-tert-butylpiperidine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 161414616) is tert-butyl (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate;4-tert-butylpiperidine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

What is the SMILES notation for tert-butyl (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate;4-tert-butylpiperidine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

The canonical SMILES for tert-butyl (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate;4-tert-butylpiperidine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)C1CCNCC1.CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of tert-butyl (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate;4-tert-butylpiperidine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

The InChIKey is VVXLFSOJSZKVCN-XBPGSDRDSA-N. The full InChI is InChI=1S/C32H42N2O5.C23H25NO6.C9H19N/c1-31(2,3)21-15-17-34(18-16-21)29(36)27(19-28(35)39-32(4,5)6)33-30(37)38-20-26-24-13-9-7-11-22(24)23-12-8-10-14-25(23)26;1-23(2,3)30-20(25)12-19(21(26)27)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18;1-9(2,3)8-4-6-10-7-5-8/h7-14,21,26-27H,15-20H2,1-6H3,(H,33,37);4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,26,27);8,10H,4-7H2,1-3H3/t27-;19-;/m00./s1.

What are the key properties of tert-butyl (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate;4-tert-butylpiperidine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

tert-butyl (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate;4-tert-butylpiperidine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 1087.41 g/mol, XLogP of 11.65, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate;4-tert-butylpiperidine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 161414616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).