(1-acetyl-4,4-dimethylpyrrolidin-2-yl) N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate

C24H35N3O5 — CID 91155696

IUPAC(1-acetyl-4,4-dimethylpyrrolidin-2-yl) N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC1CC(C)(C)CN1C(C)=O)C(=O)C1ON1[C@H](C)c1ccccc1
InChIInChI=1S/C24H35N3O5/c1-6-7-13-19(21(29)22-27(32-22)16(2)18-11-9-8-10-12-18)25-23(30)31-20-14-24(4,5)15-26(20)17(3)28/h8-12,16,19-20,22H,6-7,13-15H2,1-5H3,(H,25,30)/t16-,19+,20?,22?,27?/m1/s1
InChIKeyWDHHMQANNKLIFS-DLBDEZDWSA-N
MW445.56 g/mol
LogP3.78
Rot. Bonds9

About (1-acetyl-4,4-dimethylpyrrolidin-2-yl) N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate

(1-acetyl-4,4-dimethylpyrrolidin-2-yl) N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate (PubChem CID 91155696) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is (1-acetyl-4,4-dimethylpyrrolidin-2-yl) N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate.

Molecular Properties

Compound Name(1-acetyl-4,4-dimethylpyrrolidin-2-yl) N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate
PubChem CID91155696
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Name(1-acetyl-4,4-dimethylpyrrolidin-2-yl) N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC1CC(C)(C)CN1C(C)=O)C(=O)C1ON1[C@H](C)c1ccccc1
InChIInChI=1S/C24H35N3O5/c1-6-7-13-19(21(29)22-27(32-22)16(2)18-11-9-8-10-12-18)25-23(30)31-20-14-24(4,5)15-26(20)17(3)28/h8-12,16,19-20,22H,6-7,13-15H2,1-5H3,(H,25,30)/t16-,19+,20?,22?,27?/m1/s1
InChIKeyWDHHMQANNKLIFS-DLBDEZDWSA-N
XLogP3.78
TPSA91.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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
oxolan-2-ylmethyl (4S)-3,3-dimethyl-4-[[1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamoyloxy]pyrrolidine-1-carboxylate
CID 91260744
[1-(pyrimidin-2-yloxymethyl)cyclobutyl]methyl N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate
CID 91416348
[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
[1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(2R)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate
CID 91089407
[(3S)-1-benzoyl-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 46881268
(1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl) N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 10029243
[(3R)-4,4-dimethyl-1-(4-phenylbenzoyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 10031210
(4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethyl-2-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid
CID 69203447
oxan-2-ylmethyl (4R)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate
CID 10460087
[4,4-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
CID 91200722
[(3S)-4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamate
CID 67562726

Frequently Asked Questions

What is the IUPAC name of (1-acetyl-4,4-dimethylpyrrolidin-2-yl) N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate?
The IUPAC name of (1-acetyl-4,4-dimethylpyrrolidin-2-yl) N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate (CID 91155696) is (1-acetyl-4,4-dimethylpyrrolidin-2-yl) N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate.
What is the SMILES notation for (1-acetyl-4,4-dimethylpyrrolidin-2-yl) N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate?
The canonical SMILES for (1-acetyl-4,4-dimethylpyrrolidin-2-yl) N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate is CCCC[C@H](NC(=O)OC1CC(C)(C)CN1C(C)=O)C(=O)C1ON1[C@H](C)c1ccccc1.
What is the InChIKey of (1-acetyl-4,4-dimethylpyrrolidin-2-yl) N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate?
The InChIKey is WDHHMQANNKLIFS-DLBDEZDWSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-6-7-13-19(21(29)22-27(32-22)16(2)18-11-9-8-10-12-18)25-23(30)31-20-14-24(4,5)15-26(20)17(3)28/h8-12,16,19-20,22H,6-7,13-15H2,1-5H3,(H,25,30)/t16-,19+,20?,22?,27?/m1/s1.
What are the key properties of (1-acetyl-4,4-dimethylpyrrolidin-2-yl) N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate?
(1-acetyl-4,4-dimethylpyrrolidin-2-yl) N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate has a molecular weight of 445.56 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-4,4-dimethylpyrrolidin-2-yl) N-[(2S)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate is sourced from PubChem (CID 91155696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).