ethyl 4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]benzoate

C15H19NO2 — CID 70672819

IUPACethyl 4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C[C@@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C15H19NO2/c1-2-18-15(17)12-4-7-13(8-5-12)16-10-11-3-6-14(16)9-11/h4-5,7-8,11,14H,2-3,6,9-10H2,1H3/t11-,14+/m1/s1
InChIKeyGBNRYXOZXKFCRC-RISCZKNCSA-N
MW245.32 g/mol
LogP2.85
Rot. Bonds3

About ethyl 4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]benzoate

ethyl 4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]benzoate (PubChem CID 70672819) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
PubChem CID70672819
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nameethyl 4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C[C@@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C15H19NO2/c1-2-18-15(17)12-4-7-13(8-5-12)16-10-11-3-6-14(16)9-11/h4-5,7-8,11,14H,2-3,6,9-10H2,1H3/t11-,14+/m1/s1
InChIKeyGBNRYXOZXKFCRC-RISCZKNCSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]benzoate?
The IUPAC name of ethyl 4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]benzoate (CID 70672819) is ethyl 4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]benzoate is CCOC(=O)c1ccc(N2C[C@@H]3CC[C@H]2C3)cc1.
What is the InChIKey of ethyl 4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]benzoate?
The InChIKey is GBNRYXOZXKFCRC-RISCZKNCSA-N. The full InChI is InChI=1S/C15H19NO2/c1-2-18-15(17)12-4-7-13(8-5-12)16-10-11-3-6-14(16)9-11/h4-5,7-8,11,14H,2-3,6,9-10H2,1H3/t11-,14+/m1/s1.
What are the key properties of ethyl 4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]benzoate?
ethyl 4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]benzoate has a molecular weight of 245.32 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]benzoate is sourced from PubChem (CID 70672819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).