tert-butyl 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-2-oxoethyl]pyrrolidine-1-carboxylate

C30H45FN4O4 — CID 118541339

About tert-butyl 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 118541339) has the molecular formula C30H45FN4O4 and a molecular weight of 544.71 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-2-oxoethyl]pyrrolidine-1-carboxylate
• PubChem CID: 118541339
• Molecular Formula: C30H45FN4O4
• Molecular Weight: 544.71 g/mol
• Exact Mass: 544.34
• IUPAC Name: tert-butyl 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-2-oxoethyl]pyrrolidine-1-carboxylate
• SMILES: Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CC1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C30H45FN4O4/c1-20-17-33(12-13-35(20)28(37)23-8-6-7-9-23)19-24-15-25(31)16-26(21(24)2)32-27(36)14-22-10-11-34(18-22)29(38)39-30(3,4)5/h15-16,20,22-23H,6-14,17-19H2,1-5H3,(H,32,36)/t20-,22?/m0/s1
• InChIKey: BWPQPWHZIXIVLJ-AIBWNMTMSA-N
• XLogP: 4.94
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.71
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-2-oxoethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-2-oxoethyl]pyrrolidine-1-carboxylate (CID 118541339) is tert-butyl 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-2-oxoethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-2-oxoethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-2-oxoethyl]pyrrolidine-1-carboxylate is Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CC1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-2-oxoethyl]pyrrolidine-1-carboxylate?

The InChIKey is BWPQPWHZIXIVLJ-AIBWNMTMSA-N. The full InChI is InChI=1S/C30H45FN4O4/c1-20-17-33(12-13-35(20)28(37)23-8-6-7-9-23)19-24-15-25(31)16-26(21(24)2)32-27(36)14-22-10-11-34(18-22)29(38)39-30(3,4)5/h15-16,20,22-23H,6-14,17-19H2,1-5H3,(H,32,36)/t20-,22?/m0/s1.

What are the key properties of tert-butyl 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-2-oxoethyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 544.71 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118541339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).