ethyl (1R,5R,6S)-2-benzoyl-5-benzyl-7,7-dichloro-2-azabicyclo[4.1.0]heptane-5-carboxylate

C23H23Cl2NO3 — CID 125180734

IUPACethyl (1R,5R,6S)-2-benzoyl-5-benzyl-7,7-dichloro-2-azabicyclo[4.1.0]heptane-5-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)CCN(C(=O)c2ccccc2)[C@@H]2[C@H]1C2(Cl)Cl
InChIInChI=1S/C23H23Cl2NO3/c1-2-29-21(28)22(15-16-9-5-3-6-10-16)13-14-26(19-18(22)23(19,24)25)20(27)17-11-7-4-8-12-17/h3-12,18-19H,2,13-15H2,1H3/t18-,19-,22+/m1/s1
InChIKeyRCYHPNSOHVPTPQ-KNKQGSTJSA-N
MW432.35 g/mol
LogP4.50
Rot. Bonds5

About ethyl (1R,5R,6S)-2-benzoyl-5-benzyl-7,7-dichloro-2-azabicyclo[4.1.0]heptane-5-carboxylate

ethyl (1R,5R,6S)-2-benzoyl-5-benzyl-7,7-dichloro-2-azabicyclo[4.1.0]heptane-5-carboxylate (PubChem CID 125180734) has the molecular formula C23H23Cl2NO3 and a molecular weight of 432.35 g/mol. Its IUPAC name is ethyl (1R,5R,6S)-2-benzoyl-5-benzyl-7,7-dichloro-2-azabicyclo[4.1.0]heptane-5-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R,6S)-2-benzoyl-5-benzyl-7,7-dichloro-2-azabicyclo[4.1.0]heptane-5-carboxylate
PubChem CID125180734
Molecular FormulaC23H23Cl2NO3
Molecular Weight432.35 g/mol
Exact Mass431.11
IUPAC Nameethyl (1R,5R,6S)-2-benzoyl-5-benzyl-7,7-dichloro-2-azabicyclo[4.1.0]heptane-5-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)CCN(C(=O)c2ccccc2)[C@@H]2[C@H]1C2(Cl)Cl
InChIInChI=1S/C23H23Cl2NO3/c1-2-29-21(28)22(15-16-9-5-3-6-10-16)13-14-26(19-18(22)23(19,24)25)20(27)17-11-7-4-8-12-17/h3-12,18-19H,2,13-15H2,1H3/t18-,19-,22+/m1/s1
InChIKeyRCYHPNSOHVPTPQ-KNKQGSTJSA-N
XLogP4.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R,6S)-2-benzoyl-5-benzyl-7,7-dichloro-2-azabicyclo[4.1.0]heptane-5-carboxylate?
The IUPAC name of ethyl (1R,5R,6S)-2-benzoyl-5-benzyl-7,7-dichloro-2-azabicyclo[4.1.0]heptane-5-carboxylate (CID 125180734) is ethyl (1R,5R,6S)-2-benzoyl-5-benzyl-7,7-dichloro-2-azabicyclo[4.1.0]heptane-5-carboxylate.
What is the SMILES notation for ethyl (1R,5R,6S)-2-benzoyl-5-benzyl-7,7-dichloro-2-azabicyclo[4.1.0]heptane-5-carboxylate?
The canonical SMILES for ethyl (1R,5R,6S)-2-benzoyl-5-benzyl-7,7-dichloro-2-azabicyclo[4.1.0]heptane-5-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2)CCN(C(=O)c2ccccc2)[C@@H]2[C@H]1C2(Cl)Cl.
What is the InChIKey of ethyl (1R,5R,6S)-2-benzoyl-5-benzyl-7,7-dichloro-2-azabicyclo[4.1.0]heptane-5-carboxylate?
The InChIKey is RCYHPNSOHVPTPQ-KNKQGSTJSA-N. The full InChI is InChI=1S/C23H23Cl2NO3/c1-2-29-21(28)22(15-16-9-5-3-6-10-16)13-14-26(19-18(22)23(19,24)25)20(27)17-11-7-4-8-12-17/h3-12,18-19H,2,13-15H2,1H3/t18-,19-,22+/m1/s1.
What are the key properties of ethyl (1R,5R,6S)-2-benzoyl-5-benzyl-7,7-dichloro-2-azabicyclo[4.1.0]heptane-5-carboxylate?
ethyl (1R,5R,6S)-2-benzoyl-5-benzyl-7,7-dichloro-2-azabicyclo[4.1.0]heptane-5-carboxylate has a molecular weight of 432.35 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R,6S)-2-benzoyl-5-benzyl-7,7-dichloro-2-azabicyclo[4.1.0]heptane-5-carboxylate is sourced from PubChem (CID 125180734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).