diethyl (1S,5S,7R)-3-(cyclohexylmethyl)-4-oxo-7-phenyl-3-azabicyclo[3.2.0]heptane-6,6-dicarboxylate

C25H33NO5 — CID 132537021

IUPACdiethyl (1S,5S,7R)-3-(cyclohexylmethyl)-4-oxo-7-phenyl-3-azabicyclo[3.2.0]heptane-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H]2C(=O)N(CC3CCCCC3)C[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C25H33NO5/c1-3-30-23(28)25(24(29)31-4-2)20(18-13-9-6-10-14-18)19-16-26(22(27)21(19)25)15-17-11-7-5-8-12-17/h6,9-10,13-14,17,19-21H,3-5,7-8,11-12,15-16H2,1-2H3/t19-,20-,21+/m0/s1
InChIKeyWHNHFLLSECNYTM-PCCBWWKXSA-N
MW427.54 g/mol
LogP3.55
Rot. Bonds7

About diethyl (1S,5S,7R)-3-(cyclohexylmethyl)-4-oxo-7-phenyl-3-azabicyclo[3.2.0]heptane-6,6-dicarboxylate

diethyl (1S,5S,7R)-3-(cyclohexylmethyl)-4-oxo-7-phenyl-3-azabicyclo[3.2.0]heptane-6,6-dicarboxylate (PubChem CID 132537021) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is diethyl (1S,5S,7R)-3-(cyclohexylmethyl)-4-oxo-7-phenyl-3-azabicyclo[3.2.0]heptane-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,5S,7R)-3-(cyclohexylmethyl)-4-oxo-7-phenyl-3-azabicyclo[3.2.0]heptane-6,6-dicarboxylate
PubChem CID132537021
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Namediethyl (1S,5S,7R)-3-(cyclohexylmethyl)-4-oxo-7-phenyl-3-azabicyclo[3.2.0]heptane-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H]2C(=O)N(CC3CCCCC3)C[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C25H33NO5/c1-3-30-23(28)25(24(29)31-4-2)20(18-13-9-6-10-14-18)19-16-26(22(27)21(19)25)15-17-11-7-5-8-12-17/h6,9-10,13-14,17,19-21H,3-5,7-8,11-12,15-16H2,1-2H3/t19-,20-,21+/m0/s1
InChIKeyWHNHFLLSECNYTM-PCCBWWKXSA-N
XLogP3.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
ethyl 1-ethenyl-2-methyl-3-phenylcyclopropane-1-carboxylate
CID 170387940
ethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate
CID 105401874
ethyl 2-phenyl-1-propylcyclohexane-1-carboxylate
CID 70449516
diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate
CID 72672577
cis-ethyl (1R,2R)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557722
ethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 124764074
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
ethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55864797
1-O,1-O'-diethyl 3-O-methyl (2S,3S,5R)-2-phenyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]cyclopentane-1,1,3-tricarboxylate
CID 101120914
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,5S,7R)-3-(cyclohexylmethyl)-4-oxo-7-phenyl-3-azabicyclo[3.2.0]heptane-6,6-dicarboxylate?
The IUPAC name of diethyl (1S,5S,7R)-3-(cyclohexylmethyl)-4-oxo-7-phenyl-3-azabicyclo[3.2.0]heptane-6,6-dicarboxylate (CID 132537021) is diethyl (1S,5S,7R)-3-(cyclohexylmethyl)-4-oxo-7-phenyl-3-azabicyclo[3.2.0]heptane-6,6-dicarboxylate.
What is the SMILES notation for diethyl (1S,5S,7R)-3-(cyclohexylmethyl)-4-oxo-7-phenyl-3-azabicyclo[3.2.0]heptane-6,6-dicarboxylate?
The canonical SMILES for diethyl (1S,5S,7R)-3-(cyclohexylmethyl)-4-oxo-7-phenyl-3-azabicyclo[3.2.0]heptane-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H]2C(=O)N(CC3CCCCC3)C[C@H]2[C@@H]1c1ccccc1.
What is the InChIKey of diethyl (1S,5S,7R)-3-(cyclohexylmethyl)-4-oxo-7-phenyl-3-azabicyclo[3.2.0]heptane-6,6-dicarboxylate?
The InChIKey is WHNHFLLSECNYTM-PCCBWWKXSA-N. The full InChI is InChI=1S/C25H33NO5/c1-3-30-23(28)25(24(29)31-4-2)20(18-13-9-6-10-14-18)19-16-26(22(27)21(19)25)15-17-11-7-5-8-12-17/h6,9-10,13-14,17,19-21H,3-5,7-8,11-12,15-16H2,1-2H3/t19-,20-,21+/m0/s1.
What are the key properties of diethyl (1S,5S,7R)-3-(cyclohexylmethyl)-4-oxo-7-phenyl-3-azabicyclo[3.2.0]heptane-6,6-dicarboxylate?
diethyl (1S,5S,7R)-3-(cyclohexylmethyl)-4-oxo-7-phenyl-3-azabicyclo[3.2.0]heptane-6,6-dicarboxylate has a molecular weight of 427.54 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,5S,7R)-3-(cyclohexylmethyl)-4-oxo-7-phenyl-3-azabicyclo[3.2.0]heptane-6,6-dicarboxylate is sourced from PubChem (CID 132537021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).