tert-butyl N-[[(2S)-4-[3-[4-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate

C27H34N4O7 — CID 138695549

About tert-butyl N-[[(2S)-4-[3-[4-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate

tert-butyl N-[[(2S)-4-[3-[4-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate (PubChem CID 138695549) has the molecular formula C27H34N4O7 and a molecular weight of 526.59 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-4-[3-[4-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2S)-4-[3-[4-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate
• PubChem CID: 138695549
• Molecular Formula: C27H34N4O7
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.24
• IUPAC Name: tert-butyl N-[[(2S)-4-[3-[4-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@H]1CN(CC#Cc2ccc([C@H]3CN(C4CCC(=O)NC4=O)C(=O)O3)cc2)CCO1
• InChI: InChI=1S/C27H34N4O7/c1-27(2,3)38-25(34)28-15-20-16-30(13-14-36-20)12-4-5-18-6-8-19(9-7-18)22-17-31(26(35)37-22)21-10-11-23(32)29-24(21)33/h6-9,20-22H,10-17H2,1-3H3,(H,28,34)(H,29,32,33)/t20-,21?,22+/m0/s1
• InChIKey: ZKHOAFMSGBTFSY-JAFNVKOHSA-N
• XLogP: 1.56
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-4-[3-[4-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(2S)-4-[3-[4-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate (CID 138695549) is tert-butyl N-[[(2S)-4-[3-[4-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(2S)-4-[3-[4-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(2S)-4-[3-[4-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CN(CC#Cc2ccc([C@H]3CN(C4CCC(=O)NC4=O)C(=O)O3)cc2)CCO1.

What is the InChIKey of tert-butyl N-[[(2S)-4-[3-[4-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate?

The InChIKey is ZKHOAFMSGBTFSY-JAFNVKOHSA-N. The full InChI is InChI=1S/C27H34N4O7/c1-27(2,3)38-25(34)28-15-20-16-30(13-14-36-20)12-4-5-18-6-8-19(9-7-18)22-17-31(26(35)37-22)21-10-11-23(32)29-24(21)33/h6-9,20-22H,10-17H2,1-3H3,(H,28,34)(H,29,32,33)/t20-,21?,22+/m0/s1.

What are the key properties of tert-butyl N-[[(2S)-4-[3-[4-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate?

tert-butyl N-[[(2S)-4-[3-[4-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate has a molecular weight of 526.59 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2S)-4-[3-[4-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate is sourced from PubChem (CID 138695549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).