[1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate

C28H37ClN4O5 — CID 91150285

About [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate

[1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate (PubChem CID 91150285) has the molecular formula C28H37ClN4O5 and a molecular weight of 545.08 g/mol. Its IUPAC name is [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate
• PubChem CID: 91150285
• Molecular Formula: C28H37ClN4O5
• Molecular Weight: 545.08 g/mol
• Exact Mass: 544.25
• IUPAC Name: [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate
• SMILES: CCCC[C@H](NC(=O)OCC1(CCCOc2ccnc(Cl)n2)CCC1)C(=O)C1ON1[C@H](C)c1ccccc1
• InChI: InChI=1S/C28H37ClN4O5/c1-3-4-12-22(24(34)25-33(38-25)20(2)21-10-6-5-7-11-21)31-27(35)37-19-28(14-8-15-28)16-9-18-36-23-13-17-30-26(29)32-23/h5-7,10-11,13,17,20,22,25H,3-4,8-9,12,14-16,18-19H2,1-2H3,(H,31,35)/t20-,22+,25?,33?/m1/s1
• InChIKey: QPXTWPVQVIABTD-UCIKAVFMSA-N
• XLogP: 5.65
• TPSA: 105.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.08
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate?

The IUPAC name of [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate (CID 91150285) is [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate.

What is the SMILES notation for [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate?

The canonical SMILES for [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate is CCCC[C@H](NC(=O)OCC1(CCCOc2ccnc(Cl)n2)CCC1)C(=O)C1ON1[C@H](C)c1ccccc1.

What is the InChIKey of [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate?

The InChIKey is QPXTWPVQVIABTD-UCIKAVFMSA-N. The full InChI is InChI=1S/C28H37ClN4O5/c1-3-4-12-22(24(34)25-33(38-25)20(2)21-10-6-5-7-11-21)31-27(35)37-19-28(14-8-15-28)16-9-18-36-23-13-17-30-26(29)32-23/h5-7,10-11,13,17,20,22,25H,3-4,8-9,12,14-16,18-19H2,1-2H3,(H,31,35)/t20-,22+,25?,33?/m1/s1.

What are the key properties of [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate?

[1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate has a molecular weight of 545.08 g/mol, XLogP of 5.65, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate is sourced from PubChem (CID 91150285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).