methyl (1S,5R)-2-oxo-3-(1-phenylethenyl)-5-(phenylmethoxymethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate

C24H25NO4 — CID 163494743

IUPACmethyl (1S,5R)-2-oxo-3-(1-phenylethenyl)-5-(phenylmethoxymethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate
SMILESC=C(c1ccccc1)N1C[C@@]2(COCc3ccccc3)CC[C@@]2(C(=O)OC)C1=O
InChIInChI=1S/C24H25NO4/c1-18(20-11-7-4-8-12-20)25-16-23(17-29-15-19-9-5-3-6-10-19)13-14-24(23,21(25)26)22(27)28-2/h3-12H,1,13-17H2,2H3/t23-,24+/m1/s1
InChIKeyCPSRQOZXRTZOEA-RPWUZVMVSA-N
MW391.47 g/mol
LogP3.66
Rot. Bonds7

About methyl (1S,5R)-2-oxo-3-(1-phenylethenyl)-5-(phenylmethoxymethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate

methyl (1S,5R)-2-oxo-3-(1-phenylethenyl)-5-(phenylmethoxymethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate (PubChem CID 163494743) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl (1S,5R)-2-oxo-3-(1-phenylethenyl)-5-(phenylmethoxymethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-2-oxo-3-(1-phenylethenyl)-5-(phenylmethoxymethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate
PubChem CID163494743
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Namemethyl (1S,5R)-2-oxo-3-(1-phenylethenyl)-5-(phenylmethoxymethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate
SMILESC=C(c1ccccc1)N1C[C@@]2(COCc3ccccc3)CC[C@@]2(C(=O)OC)C1=O
InChIInChI=1S/C24H25NO4/c1-18(20-11-7-4-8-12-20)25-16-23(17-29-15-19-9-5-3-6-10-19)13-14-24(23,21(25)26)22(27)28-2/h3-12H,1,13-17H2,2H3/t23-,24+/m1/s1
InChIKeyCPSRQOZXRTZOEA-RPWUZVMVSA-N
XLogP3.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 118337335
1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
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1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876
1-O-benzyl 3-O-methyl 3-methoxypyrrolidine-1,3-dicarboxylate
CID 58371984
1-O,4-O-ditert-butyl 2-O-methyl 2-(phenylmethoxymethyl)piperazine-1,2,4-tricarboxylate
CID 118358792
methyl (2R,3R)-1-benzyl-3-hydroxy-3-methyl-4-methylidene-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 139119112
(1S,2Z)-1-methyl-2-(1-phenylethylidene)-4,4-bis(phenylmethoxymethyl)cyclopentan-1-ol
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[1-(phenylmethoxymethyl)cyclopentyl]methanol
CID 83671115
tert-butyl N-benzyl-N-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]carbamate
CID 163885984

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-2-oxo-3-(1-phenylethenyl)-5-(phenylmethoxymethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate?
The IUPAC name of methyl (1S,5R)-2-oxo-3-(1-phenylethenyl)-5-(phenylmethoxymethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate (CID 163494743) is methyl (1S,5R)-2-oxo-3-(1-phenylethenyl)-5-(phenylmethoxymethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate.
What is the SMILES notation for methyl (1S,5R)-2-oxo-3-(1-phenylethenyl)-5-(phenylmethoxymethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate?
The canonical SMILES for methyl (1S,5R)-2-oxo-3-(1-phenylethenyl)-5-(phenylmethoxymethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate is C=C(c1ccccc1)N1C[C@@]2(COCc3ccccc3)CC[C@@]2(C(=O)OC)C1=O.
What is the InChIKey of methyl (1S,5R)-2-oxo-3-(1-phenylethenyl)-5-(phenylmethoxymethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate?
The InChIKey is CPSRQOZXRTZOEA-RPWUZVMVSA-N. The full InChI is InChI=1S/C24H25NO4/c1-18(20-11-7-4-8-12-20)25-16-23(17-29-15-19-9-5-3-6-10-19)13-14-24(23,21(25)26)22(27)28-2/h3-12H,1,13-17H2,2H3/t23-,24+/m1/s1.
What are the key properties of methyl (1S,5R)-2-oxo-3-(1-phenylethenyl)-5-(phenylmethoxymethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate?
methyl (1S,5R)-2-oxo-3-(1-phenylethenyl)-5-(phenylmethoxymethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-2-oxo-3-(1-phenylethenyl)-5-(phenylmethoxymethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate is sourced from PubChem (CID 163494743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).