[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone

C14H18N2O — CID 67585792

IUPAC[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone
SMILESCCN1C[C@@H]2C[C@H]1CN2C(=O)c1ccccc1
InChIInChI=1S/C14H18N2O/c1-2-15-9-13-8-12(15)10-16(13)14(17)11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13-/m0/s1
InChIKeyURFNLUIYNQJHJR-STQMWFEESA-N
MW230.31 g/mol
LogP1.61
Rot. Bonds2

About [(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone

[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone (PubChem CID 67585792) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is [(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone
PubChem CID67585792
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone
SMILESCCN1C[C@@H]2C[C@H]1CN2C(=O)c1ccccc1
InChIInChI=1S/C14H18N2O/c1-2-15-9-13-8-12(15)10-16(13)14(17)11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13-/m0/s1
InChIKeyURFNLUIYNQJHJR-STQMWFEESA-N
XLogP1.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone?
The IUPAC name of [(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone (CID 67585792) is [(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone.
What is the SMILES notation for [(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone?
The canonical SMILES for [(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone is CCN1C[C@@H]2C[C@H]1CN2C(=O)c1ccccc1.
What is the InChIKey of [(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone?
The InChIKey is URFNLUIYNQJHJR-STQMWFEESA-N. The full InChI is InChI=1S/C14H18N2O/c1-2-15-9-13-8-12(15)10-16(13)14(17)11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of [(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone?
[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone has a molecular weight of 230.31 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone is sourced from PubChem (CID 67585792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).