tert-butyl N-[4-[[(2S)-4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]carbamate

C28H41FN4O4 — CID 170953663

IUPACtert-butyl N-[4-[[(2S)-4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]carbamate
SMILESC[C@H]1CN(c2ccc(C3CCC(=O)NC3=O)cc2F)CCN1CC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H41FN4O4/c1-18-16-33(24-11-7-20(15-23(24)29)22-10-12-25(34)31-26(22)35)14-13-32(18)17-19-5-8-21(9-6-19)30-27(36)37-28(2,3)4/h7,11,15,18-19,21-22H,5-6,8-10,12-14,16-17H2,1-4H3,(H,30,36)(H,31,34,35)/t18-,19?,21?,22?/m0/s1
InChIKeyZRJPPMFZKBEABP-RZMUKEPRSA-N
MW516.66 g/mol
LogP3.94
Rot. Bonds5

About tert-butyl N-[4-[[(2S)-4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]carbamate

tert-butyl N-[4-[[(2S)-4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]carbamate (PubChem CID 170953663) has the molecular formula C28H41FN4O4 and a molecular weight of 516.66 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2S)-4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(2S)-4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]carbamate
PubChem CID170953663
Molecular FormulaC28H41FN4O4
Molecular Weight516.66 g/mol
Exact Mass516.31
IUPAC Nametert-butyl N-[4-[[(2S)-4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]carbamate
SMILESC[C@H]1CN(c2ccc(C3CCC(=O)NC3=O)cc2F)CCN1CC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H41FN4O4/c1-18-16-33(24-11-7-20(15-23(24)29)22-10-12-25(34)31-26(22)35)14-13-32(18)17-19-5-8-21(9-6-19)30-27(36)37-28(2,3)4/h7,11,15,18-19,21-22H,5-6,8-10,12-14,16-17H2,1-4H3,(H,30,36)(H,31,34,35)/t18-,19?,21?,22?/m0/s1
InChIKeyZRJPPMFZKBEABP-RZMUKEPRSA-N
XLogP3.94
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(2S)-4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(2S)-4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]carbamate (CID 170953663) is tert-butyl N-[4-[[(2S)-4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(2S)-4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(2S)-4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]carbamate is C[C@H]1CN(c2ccc(C3CCC(=O)NC3=O)cc2F)CCN1CC1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[[(2S)-4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]carbamate?
The InChIKey is ZRJPPMFZKBEABP-RZMUKEPRSA-N. The full InChI is InChI=1S/C28H41FN4O4/c1-18-16-33(24-11-7-20(15-23(24)29)22-10-12-25(34)31-26(22)35)14-13-32(18)17-19-5-8-21(9-6-19)30-27(36)37-28(2,3)4/h7,11,15,18-19,21-22H,5-6,8-10,12-14,16-17H2,1-4H3,(H,30,36)(H,31,34,35)/t18-,19?,21?,22?/m0/s1.
What are the key properties of tert-butyl N-[4-[[(2S)-4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[(2S)-4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]carbamate has a molecular weight of 516.66 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(2S)-4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 170953663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).