(1R,4S)-2-(2-aminoethyl)-2-azabicyclo[2.2.1]heptan-3-one

C8H14N2O — CID 139516955

IUPAC(1R,4S)-2-(2-aminoethyl)-2-azabicyclo[2.2.1]heptan-3-one
SMILESNCCN1C(=O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C8H14N2O/c9-3-4-10-7-2-1-6(5-7)8(10)11/h6-7H,1-5,9H2/t6-,7+/m0/s1
InChIKeyVFFGDZDZFPVIED-NKWVEPMBSA-N
MW154.21 g/mol
LogP-0.04
Rot. Bonds2

About (1R,4S)-2-(2-aminoethyl)-2-azabicyclo[2.2.1]heptan-3-one

(1R,4S)-2-(2-aminoethyl)-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 139516955) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is (1R,4S)-2-(2-aminoethyl)-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4S)-2-(2-aminoethyl)-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID139516955
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name(1R,4S)-2-(2-aminoethyl)-2-azabicyclo[2.2.1]heptan-3-one
SMILESNCCN1C(=O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C8H14N2O/c9-3-4-10-7-2-1-6(5-7)8(10)11/h6-7H,1-5,9H2/t6-,7+/m0/s1
InChIKeyVFFGDZDZFPVIED-NKWVEPMBSA-N
XLogP-0.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-(2-aminoethyl)-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4S)-2-(2-aminoethyl)-2-azabicyclo[2.2.1]heptan-3-one (CID 139516955) is (1R,4S)-2-(2-aminoethyl)-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4S)-2-(2-aminoethyl)-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4S)-2-(2-aminoethyl)-2-azabicyclo[2.2.1]heptan-3-one is NCCN1C(=O)[C@H]2CC[C@@H]1C2.
What is the InChIKey of (1R,4S)-2-(2-aminoethyl)-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is VFFGDZDZFPVIED-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H14N2O/c9-3-4-10-7-2-1-6(5-7)8(10)11/h6-7H,1-5,9H2/t6-,7+/m0/s1.
What are the key properties of (1R,4S)-2-(2-aminoethyl)-2-azabicyclo[2.2.1]heptan-3-one?
(1R,4S)-2-(2-aminoethyl)-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 154.21 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-(2-aminoethyl)-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 139516955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).