(2,5-dioxopyrrolidin-1-yl) (2S,5R)-7-hydroxy-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

C18H21N3O6 — CID 134374765

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S,5R)-7-hydroxy-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)[C@@H]1CC[C@@H]2CN1C(O)N2OCc1ccccc1
InChIInChI=1S/C18H21N3O6/c22-15-8-9-16(23)21(15)27-17(24)14-7-6-13-10-19(14)18(25)20(13)26-11-12-4-2-1-3-5-12/h1-5,13-14,18,25H,6-11H2/t13-,14+,18?/m1/s1
InChIKeyVENPVWQTMURFFM-RMAOKOMNSA-N
MW375.38 g/mol
LogP0.15
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) (2S,5R)-7-hydroxy-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

(2,5-dioxopyrrolidin-1-yl) (2S,5R)-7-hydroxy-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 134374765) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S,5R)-7-hydroxy-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S,5R)-7-hydroxy-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
PubChem CID134374765
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S,5R)-7-hydroxy-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)[C@@H]1CC[C@@H]2CN1C(O)N2OCc1ccccc1
InChIInChI=1S/C18H21N3O6/c22-15-8-9-16(23)21(15)27-17(24)14-7-6-13-10-19(14)18(25)20(13)26-11-12-4-2-1-3-5-12/h1-5,13-14,18,25H,6-11H2/t13-,14+,18?/m1/s1
InChIKeyVENPVWQTMURFFM-RMAOKOMNSA-N
XLogP0.15
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 853482
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
benzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate
CID 102036672
benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 101425817
(2,5-dioxopyrrolidin-1-yl) (2R)-2,5-bis(phenylmethoxycarbonylamino)pentanoate
CID 129407054
(2,5-dioxopyrrolidin-1-yl) (2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 154815014
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
tert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 123179489
(2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate
CID 59961311
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 155286862
1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate
CID 90379430
benzyl N-[3-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]cycloheptyl]propyl]carbamate
CID 59142696

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S,5R)-7-hydroxy-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S,5R)-7-hydroxy-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (CID 134374765) is (2,5-dioxopyrrolidin-1-yl) (2S,5R)-7-hydroxy-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S,5R)-7-hydroxy-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S,5R)-7-hydroxy-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is O=C(ON1C(=O)CCC1=O)[C@@H]1CC[C@@H]2CN1C(O)N2OCc1ccccc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S,5R)-7-hydroxy-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is VENPVWQTMURFFM-RMAOKOMNSA-N. The full InChI is InChI=1S/C18H21N3O6/c22-15-8-9-16(23)21(15)27-17(24)14-7-6-13-10-19(14)18(25)20(13)26-11-12-4-2-1-3-5-12/h1-5,13-14,18,25H,6-11H2/t13-,14+,18?/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S,5R)-7-hydroxy-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
(2,5-dioxopyrrolidin-1-yl) (2S,5R)-7-hydroxy-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S,5R)-7-hydroxy-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 134374765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).