[(2R,3S)-3-cyclopropylaziridin-2-yl]-[(1S,4S)-5-propan-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C15H24N2O2 — CID 170054914

IUPAC[(2R,3S)-3-cyclopropylaziridin-2-yl]-[(1S,4S)-5-propan-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCC(C)OC1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1N[C@H]1C1CC1
InChIInChI=1S/C15H24N2O2/c1-8(2)19-12-6-11-5-10(12)7-17(11)15(18)14-13(16-14)9-3-4-9/h8-14,16H,3-7H2,1-2H3/t10-,11-,12?,13-,14+/m0/s1
InChIKeyLQTWRTAELCMZSC-WSOGJNRSSA-N
MW264.37 g/mol
LogP1.15
Rot. Bonds4

About [(2R,3S)-3-cyclopropylaziridin-2-yl]-[(1S,4S)-5-propan-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[(2R,3S)-3-cyclopropylaziridin-2-yl]-[(1S,4S)-5-propan-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 170054914) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is [(2R,3S)-3-cyclopropylaziridin-2-yl]-[(1S,4S)-5-propan-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[(2R,3S)-3-cyclopropylaziridin-2-yl]-[(1S,4S)-5-propan-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID170054914
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name[(2R,3S)-3-cyclopropylaziridin-2-yl]-[(1S,4S)-5-propan-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCC(C)OC1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1N[C@H]1C1CC1
InChIInChI=1S/C15H24N2O2/c1-8(2)19-12-6-11-5-10(12)7-17(11)15(18)14-13(16-14)9-3-4-9/h8-14,16H,3-7H2,1-2H3/t10-,11-,12?,13-,14+/m0/s1
InChIKeyLQTWRTAELCMZSC-WSOGJNRSSA-N
XLogP1.15
TPSA51.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-cyclopropylaziridin-2-yl]-[(1S,4S)-5-propan-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [(2R,3S)-3-cyclopropylaziridin-2-yl]-[(1S,4S)-5-propan-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 170054914) is [(2R,3S)-3-cyclopropylaziridin-2-yl]-[(1S,4S)-5-propan-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [(2R,3S)-3-cyclopropylaziridin-2-yl]-[(1S,4S)-5-propan-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [(2R,3S)-3-cyclopropylaziridin-2-yl]-[(1S,4S)-5-propan-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone is CC(C)OC1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1N[C@H]1C1CC1.
What is the InChIKey of [(2R,3S)-3-cyclopropylaziridin-2-yl]-[(1S,4S)-5-propan-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is LQTWRTAELCMZSC-WSOGJNRSSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-8(2)19-12-6-11-5-10(12)7-17(11)15(18)14-13(16-14)9-3-4-9/h8-14,16H,3-7H2,1-2H3/t10-,11-,12?,13-,14+/m0/s1.
What are the key properties of [(2R,3S)-3-cyclopropylaziridin-2-yl]-[(1S,4S)-5-propan-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[(2R,3S)-3-cyclopropylaziridin-2-yl]-[(1S,4S)-5-propan-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 264.37 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-cyclopropylaziridin-2-yl]-[(1S,4S)-5-propan-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 170054914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).