[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate

C20H23N3O6 — CID 7711332

IUPAC[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate
SMILESC[C@H](OC(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)C(=O)N1CCCC1
InChIInChI=1S/C20H23N3O6/c1-13(17(25)22-9-4-5-10-22)29-16(24)12-23-18(26)20(21-19(23)27)8-11-28-15-7-3-2-6-14(15)20/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,21,27)/t13-,20-/m0/s1
InChIKeyBRLGEVWRVYLAEQ-RBZFPXEDSA-N
MW401.42 g/mol
LogP0.77
Rot. Bonds4

About [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate (PubChem CID 7711332) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate
PubChem CID7711332
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate
SMILESC[C@H](OC(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)C(=O)N1CCCC1
InChIInChI=1S/C20H23N3O6/c1-13(17(25)22-9-4-5-10-22)29-16(24)12-23-18(26)20(21-19(23)27)8-11-28-15-7-3-2-6-14(15)20/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,21,27)/t13-,20-/m0/s1
InChIKeyBRLGEVWRVYLAEQ-RBZFPXEDSA-N
XLogP0.77
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate
CID 8602945
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate
CID 8602944
3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 3527073
(4S)-3'-(2-oxo-2-piperidin-1-ylethyl)spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 2442760
2-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)acetic acid
CID 3761688
2-[(4R)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]-N,N-bis(2-methylpropyl)acetamide
CID 2442723
2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 40791325
(4S)-3'-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 40882788
3'-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 42898870
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate
CID 7711282
2-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-N-(5-methylhexan-2-yl)acetamide
CID 17435318
(4S)-3'-[2-(4-tert-butylphenyl)-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 51488858

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate?
The IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate (CID 7711332) is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate.
What is the SMILES notation for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate?
The canonical SMILES for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate is C[C@H](OC(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)C(=O)N1CCCC1.
What is the InChIKey of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate?
The InChIKey is BRLGEVWRVYLAEQ-RBZFPXEDSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-13(17(25)22-9-4-5-10-22)29-16(24)12-23-18(26)20(21-19(23)27)8-11-28-15-7-3-2-6-14(15)20/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,21,27)/t13-,20-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate?
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate has a molecular weight of 401.42 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate is sourced from PubChem (CID 7711332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).