tert-butyl (1R,2S,5R)-7-oxo-2-(2-oxo-3-phenylmethoxycarbonylpyrrolidin-1-yl)-6-azabicyclo[3.2.1]octane-6-carboxylate

C24H30N2O6 — CID 69039582

IUPACtert-butyl (1R,2S,5R)-7-oxo-2-(2-oxo-3-phenylmethoxycarbonylpyrrolidin-1-yl)-6-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2C[C@H]1CC[C@@H]2N1CCC(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C24H30N2O6/c1-24(2,3)32-23(30)26-16-9-10-19(18(13-16)21(26)28)25-12-11-17(20(25)27)22(29)31-14-15-7-5-4-6-8-15/h4-8,16-19H,9-14H2,1-3H3/t16-,17?,18-,19+/m1/s1
InChIKeyXNCCZINYAAUWQT-MVCQKVDPSA-N
MW442.51 g/mol
LogP2.89
Rot. Bonds4

About tert-butyl (1R,2S,5R)-7-oxo-2-(2-oxo-3-phenylmethoxycarbonylpyrrolidin-1-yl)-6-azabicyclo[3.2.1]octane-6-carboxylate

tert-butyl (1R,2S,5R)-7-oxo-2-(2-oxo-3-phenylmethoxycarbonylpyrrolidin-1-yl)-6-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 69039582) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is tert-butyl (1R,2S,5R)-7-oxo-2-(2-oxo-3-phenylmethoxycarbonylpyrrolidin-1-yl)-6-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,5R)-7-oxo-2-(2-oxo-3-phenylmethoxycarbonylpyrrolidin-1-yl)-6-azabicyclo[3.2.1]octane-6-carboxylate
PubChem CID69039582
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Nametert-butyl (1R,2S,5R)-7-oxo-2-(2-oxo-3-phenylmethoxycarbonylpyrrolidin-1-yl)-6-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2C[C@H]1CC[C@@H]2N1CCC(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C24H30N2O6/c1-24(2,3)32-23(30)26-16-9-10-19(18(13-16)21(26)28)25-12-11-17(20(25)27)22(29)31-14-15-7-5-4-6-8-15/h4-8,16-19H,9-14H2,1-3H3/t16-,17?,18-,19+/m1/s1
InChIKeyXNCCZINYAAUWQT-MVCQKVDPSA-N
XLogP2.89
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl (1R,2S,5R)-7-oxo-2-(2-oxo-3-phenylmethoxycarbonylpyrrolidin-1-yl)-6-azabicyclo[3.2.1]octane-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate
CID 86620208
3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 146617308
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate
CID 71431336
2-O-benzyl 1-O-tert-butyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 11759402
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-hydroxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 146617309
2-O-benzyl 1-O-tert-butyl 4-[(4-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 4641262
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-but-2-ynyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 11793581
2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate
CID 126970546
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,5R)-7-oxo-2-(2-oxo-3-phenylmethoxycarbonylpyrrolidin-1-yl)-6-azabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of tert-butyl (1R,2S,5R)-7-oxo-2-(2-oxo-3-phenylmethoxycarbonylpyrrolidin-1-yl)-6-azabicyclo[3.2.1]octane-6-carboxylate (CID 69039582) is tert-butyl (1R,2S,5R)-7-oxo-2-(2-oxo-3-phenylmethoxycarbonylpyrrolidin-1-yl)-6-azabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,5R)-7-oxo-2-(2-oxo-3-phenylmethoxycarbonylpyrrolidin-1-yl)-6-azabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,5R)-7-oxo-2-(2-oxo-3-phenylmethoxycarbonylpyrrolidin-1-yl)-6-azabicyclo[3.2.1]octane-6-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@H]2C[C@H]1CC[C@@H]2N1CCC(C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of tert-butyl (1R,2S,5R)-7-oxo-2-(2-oxo-3-phenylmethoxycarbonylpyrrolidin-1-yl)-6-azabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is XNCCZINYAAUWQT-MVCQKVDPSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-24(2,3)32-23(30)26-16-9-10-19(18(13-16)21(26)28)25-12-11-17(20(25)27)22(29)31-14-15-7-5-4-6-8-15/h4-8,16-19H,9-14H2,1-3H3/t16-,17?,18-,19+/m1/s1.
What are the key properties of tert-butyl (1R,2S,5R)-7-oxo-2-(2-oxo-3-phenylmethoxycarbonylpyrrolidin-1-yl)-6-azabicyclo[3.2.1]octane-6-carboxylate?
tert-butyl (1R,2S,5R)-7-oxo-2-(2-oxo-3-phenylmethoxycarbonylpyrrolidin-1-yl)-6-azabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 442.51 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,5R)-7-oxo-2-(2-oxo-3-phenylmethoxycarbonylpyrrolidin-1-yl)-6-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 69039582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).