[(4S)-4-ethyl-4-methyl-2-oxooxolan-3-yl] N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate

C23H32N2O6 — CID 91331127

IUPAC[(4S)-4-ethyl-4-methyl-2-oxooxolan-3-yl] N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC1C(=O)OC[C@]1(C)CC)C(=O)C1ON1[C@H](C)c1ccccc1
InChIInChI=1S/C23H32N2O6/c1-5-7-13-17(24-22(28)30-19-21(27)29-14-23(19,4)6-2)18(26)20-25(31-20)15(3)16-11-9-8-10-12-16/h8-12,15,17,19-20H,5-7,13-14H2,1-4H3,(H,24,28)/t15-,17+,19?,20?,23+,25?/m1/s1
InChIKeyHNPQCRVOTQVUHV-HYAQPGDWSA-N
MW432.52 g/mol
LogP3.52
Rot. Bonds10

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

[(4S)-4-ethyl-4-methyl-2-oxooxolan-3-yl] N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate (PubChem CID 91331127) has the molecular formula C23H32N2O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is [(4S)-4-ethyl-4-methyl-2-oxooxolan-3-yl] N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate.

Molecular Properties

Compound Name[(4S)-4-ethyl-4-methyl-2-oxooxolan-3-yl] N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate
PubChem CID91331127
Molecular FormulaC23H32N2O6
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Name[(4S)-4-ethyl-4-methyl-2-oxooxolan-3-yl] N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC1C(=O)OC[C@]1(C)CC)C(=O)C1ON1[C@H](C)c1ccccc1
InChIInChI=1S/C23H32N2O6/c1-5-7-13-17(24-22(28)30-19-21(27)29-14-23(19,4)6-2)18(26)20-25(31-20)15(3)16-11-9-8-10-12-16/h8-12,15,17,19-20H,5-7,13-14H2,1-4H3,(H,24,28)/t15-,17+,19?,20?,23+,25?/m1/s1
InChIKeyHNPQCRVOTQVUHV-HYAQPGDWSA-N
XLogP3.52
TPSA97.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-ethyl-4-methyl-2-oxooxolan-3-yl] N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate?
The IUPAC name of [(4S)-4-ethyl-4-methyl-2-oxooxolan-3-yl] N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate (CID 91331127) is [(4S)-4-ethyl-4-methyl-2-oxooxolan-3-yl] N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate.
What is the SMILES notation for [(4S)-4-ethyl-4-methyl-2-oxooxolan-3-yl] N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate?
The canonical SMILES for [(4S)-4-ethyl-4-methyl-2-oxooxolan-3-yl] N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate is CCCC[C@H](NC(=O)OC1C(=O)OC[C@]1(C)CC)C(=O)C1ON1[C@H](C)c1ccccc1.
What is the InChIKey of [(4S)-4-ethyl-4-methyl-2-oxooxolan-3-yl] N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate?
The InChIKey is HNPQCRVOTQVUHV-HYAQPGDWSA-N. The full InChI is InChI=1S/C23H32N2O6/c1-5-7-13-17(24-22(28)30-19-21(27)29-14-23(19,4)6-2)18(26)20-25(31-20)15(3)16-11-9-8-10-12-16/h8-12,15,17,19-20H,5-7,13-14H2,1-4H3,(H,24,28)/t15-,17+,19?,20?,23+,25?/m1/s1.
What are the key properties of [(4S)-4-ethyl-4-methyl-2-oxooxolan-3-yl] N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate?
[(4S)-4-ethyl-4-methyl-2-oxooxolan-3-yl] N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate has a molecular weight of 432.52 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-ethyl-4-methyl-2-oxooxolan-3-yl] N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate is sourced from PubChem (CID 91331127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).