ethyl (1R,5S)-1-benzoyl-4,4-dimethyl-3-propan-2-yl-2-oxa-3-azabicyclo[3.1.0]hexane-5-carboxylate

C19H25NO4 — CID 132558310

IUPACethyl (1R,5S)-1-benzoyl-4,4-dimethyl-3-propan-2-yl-2-oxa-3-azabicyclo[3.1.0]hexane-5-carboxylate
SMILESCCOC(=O)[C@]12C[C@@]1(C(=O)c1ccccc1)ON(C(C)C)C2(C)C
InChIInChI=1S/C19H25NO4/c1-6-23-16(22)18-12-19(18,15(21)14-10-8-7-9-11-14)24-20(13(2)3)17(18,4)5/h7-11,13H,6,12H2,1-5H3/t18-,19-/m0/s1
InChIKeyONRLQPPJHYAJJW-OALUTQOASA-N
MW331.41 g/mol
LogP3.00
Rot. Bonds5

About ethyl (1R,5S)-1-benzoyl-4,4-dimethyl-3-propan-2-yl-2-oxa-3-azabicyclo[3.1.0]hexane-5-carboxylate

ethyl (1R,5S)-1-benzoyl-4,4-dimethyl-3-propan-2-yl-2-oxa-3-azabicyclo[3.1.0]hexane-5-carboxylate (PubChem CID 132558310) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl (1R,5S)-1-benzoyl-4,4-dimethyl-3-propan-2-yl-2-oxa-3-azabicyclo[3.1.0]hexane-5-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-1-benzoyl-4,4-dimethyl-3-propan-2-yl-2-oxa-3-azabicyclo[3.1.0]hexane-5-carboxylate
PubChem CID132558310
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl (1R,5S)-1-benzoyl-4,4-dimethyl-3-propan-2-yl-2-oxa-3-azabicyclo[3.1.0]hexane-5-carboxylate
SMILESCCOC(=O)[C@]12C[C@@]1(C(=O)c1ccccc1)ON(C(C)C)C2(C)C
InChIInChI=1S/C19H25NO4/c1-6-23-16(22)18-12-19(18,15(21)14-10-8-7-9-11-14)24-20(13(2)3)17(18,4)5/h7-11,13H,6,12H2,1-5H3/t18-,19-/m0/s1
InChIKeyONRLQPPJHYAJJW-OALUTQOASA-N
XLogP3.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-1-benzoyl-4,4-dimethyl-3-propan-2-yl-2-oxa-3-azabicyclo[3.1.0]hexane-5-carboxylate?
The IUPAC name of ethyl (1R,5S)-1-benzoyl-4,4-dimethyl-3-propan-2-yl-2-oxa-3-azabicyclo[3.1.0]hexane-5-carboxylate (CID 132558310) is ethyl (1R,5S)-1-benzoyl-4,4-dimethyl-3-propan-2-yl-2-oxa-3-azabicyclo[3.1.0]hexane-5-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-1-benzoyl-4,4-dimethyl-3-propan-2-yl-2-oxa-3-azabicyclo[3.1.0]hexane-5-carboxylate?
The canonical SMILES for ethyl (1R,5S)-1-benzoyl-4,4-dimethyl-3-propan-2-yl-2-oxa-3-azabicyclo[3.1.0]hexane-5-carboxylate is CCOC(=O)[C@]12C[C@@]1(C(=O)c1ccccc1)ON(C(C)C)C2(C)C.
What is the InChIKey of ethyl (1R,5S)-1-benzoyl-4,4-dimethyl-3-propan-2-yl-2-oxa-3-azabicyclo[3.1.0]hexane-5-carboxylate?
The InChIKey is ONRLQPPJHYAJJW-OALUTQOASA-N. The full InChI is InChI=1S/C19H25NO4/c1-6-23-16(22)18-12-19(18,15(21)14-10-8-7-9-11-14)24-20(13(2)3)17(18,4)5/h7-11,13H,6,12H2,1-5H3/t18-,19-/m0/s1.
What are the key properties of ethyl (1R,5S)-1-benzoyl-4,4-dimethyl-3-propan-2-yl-2-oxa-3-azabicyclo[3.1.0]hexane-5-carboxylate?
ethyl (1R,5S)-1-benzoyl-4,4-dimethyl-3-propan-2-yl-2-oxa-3-azabicyclo[3.1.0]hexane-5-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-1-benzoyl-4,4-dimethyl-3-propan-2-yl-2-oxa-3-azabicyclo[3.1.0]hexane-5-carboxylate is sourced from PubChem (CID 132558310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).