tert-butyl (1S,2R,5S)-2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C23H29N3O4 — CID 102276867

IUPACtert-butyl (1S,2R,5S)-2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESC[C@H]1[C@@H](c2ccccc2)N([C@H]2C(=O)C[C@H]3C=C[C@@H]2N3C(=O)OC(C)(C)C)C(=O)N1C
InChIInChI=1S/C23H29N3O4/c1-14-19(15-9-7-6-8-10-15)26(21(28)24(14)5)20-17-12-11-16(13-18(20)27)25(17)22(29)30-23(2,3)4/h6-12,14,16-17,19-20H,13H2,1-5H3/t14-,16+,17-,19-,20+/m0/s1
InChIKeyYCMXGMMOORDXDS-AQSUADJNSA-N
MW411.50 g/mol
LogP3.37
Rot. Bonds2

About tert-butyl (1S,2R,5S)-2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

tert-butyl (1S,2R,5S)-2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 102276867) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is tert-butyl (1S,2R,5S)-2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,5S)-2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID102276867
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Nametert-butyl (1S,2R,5S)-2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESC[C@H]1[C@@H](c2ccccc2)N([C@H]2C(=O)C[C@H]3C=C[C@@H]2N3C(=O)OC(C)(C)C)C(=O)N1C
InChIInChI=1S/C23H29N3O4/c1-14-19(15-9-7-6-8-10-15)26(21(28)24(14)5)20-17-12-11-16(13-18(20)27)25(17)22(29)30-23(2,3)4/h6-12,14,16-17,19-20H,13H2,1-5H3/t14-,16+,17-,19-,20+/m0/s1
InChIKeyYCMXGMMOORDXDS-AQSUADJNSA-N
XLogP3.37
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,2R,5S)-2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 10785704
1,5-dimethyl-3-(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl)-4-phenylimidazolidin-2-one
CID 73236404
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
1-(2,2-dimethylpropanoyl)-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 59519611
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl 2-methyl-7-phenyl-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 101399997
tert-butyl 2-dimethoxyphosphoryl-3-oxo-5-phenylpyrrolidine-1-carboxylate
CID 72962244
(4S,5R)-1-(2,2-dibromoacetyl)-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 11047406
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528
1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate
CID 56934741
(2R,4S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-diphenyl-1,3-oxazolidine-5-carboxylic acid
CID 57172528

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,5S)-2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of tert-butyl (1S,2R,5S)-2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 102276867) is tert-butyl (1S,2R,5S)-2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,5S)-2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,5S)-2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is C[C@H]1[C@@H](c2ccccc2)N([C@H]2C(=O)C[C@H]3C=C[C@@H]2N3C(=O)OC(C)(C)C)C(=O)N1C.
What is the InChIKey of tert-butyl (1S,2R,5S)-2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is YCMXGMMOORDXDS-AQSUADJNSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-14-19(15-9-7-6-8-10-15)26(21(28)24(14)5)20-17-12-11-16(13-18(20)27)25(17)22(29)30-23(2,3)4/h6-12,14,16-17,19-20H,13H2,1-5H3/t14-,16+,17-,19-,20+/m0/s1.
What are the key properties of tert-butyl (1S,2R,5S)-2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
tert-butyl (1S,2R,5S)-2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,5S)-2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 102276867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).