benzyl (2R,3E,5R)-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C17H17NO5 — CID 15016661

IUPACbenzyl (2R,3E,5R)-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)/C=C1\C[C@@H]2CC(=O)N2[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO5/c1-22-15(20)8-12-7-13-9-14(19)18(13)16(12)17(21)23-10-11-5-3-2-4-6-11/h2-6,8,13,16H,7,9-10H2,1H3/b12-8+/t13-,16-/m1/s1
InChIKeyBACARTUOGPRKPF-VJNRTPOASA-N
MW315.32 g/mol
LogP1.20
Rot. Bonds4

About benzyl (2R,3E,5R)-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2R,3E,5R)-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 15016661) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is benzyl (2R,3E,5R)-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3E,5R)-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID15016661
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Namebenzyl (2R,3E,5R)-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)/C=C1\C[C@@H]2CC(=O)N2[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO5/c1-22-15(20)8-12-7-13-9-14(19)18(13)16(12)17(21)23-10-11-5-3-2-4-6-11/h2-6,8,13,16H,7,9-10H2,1H3/b12-8+/t13-,16-/m1/s1
InChIKeyBACARTUOGPRKPF-VJNRTPOASA-N
XLogP1.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

US9120808, Example 46
CID 70663093
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
US9120808, Example 10
CID 118987473
(2S,5S)-1-Benzyloxycarbonyl-5-methyl-pyrrolidine-2-carboxylic acid
CID 69672712
(r)-1-Benzyl 2-tert-butyl 4-oxopyrrolidine-1,2-dicarboxylate
CID 124632369
Benzyl 1-acetyl-2-ethylpyrrolidine-2-carboxylate
CID 46884562
2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate
CID 7019799
1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 3387867
1-Benzyl 2-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 86085
2-Ketopropionyl-l-proline benzyl ester
CID 9900210
(S)-2-benzyl 1-tert-butyl 4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3E,5R)-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2R,3E,5R)-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 15016661) is benzyl (2R,3E,5R)-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2R,3E,5R)-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2R,3E,5R)-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)/C=C1\C[C@@H]2CC(=O)N2[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3E,5R)-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is BACARTUOGPRKPF-VJNRTPOASA-N. The full InChI is InChI=1S/C17H17NO5/c1-22-15(20)8-12-7-13-9-14(19)18(13)16(12)17(21)23-10-11-5-3-2-4-6-11/h2-6,8,13,16H,7,9-10H2,1H3/b12-8+/t13-,16-/m1/s1.
What are the key properties of benzyl (2R,3E,5R)-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2R,3E,5R)-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 315.32 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3E,5R)-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 15016661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).