[(2R,3S)-3-cyclopropylaziridin-2-yl]-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone

C13H21N3O — CID 170055113

IUPAC[(2R,3S)-3-cyclopropylaziridin-2-yl]-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone
SMILESCN1C2CCC1CN(C(=O)[C@@H]1N[C@H]1C1CC1)C2
InChIInChI=1S/C13H21N3O/c1-15-9-4-5-10(15)7-16(6-9)13(17)12-11(14-12)8-2-3-8/h8-12,14H,2-7H2,1H3/t9?,10?,11-,12+/m0/s1
InChIKeyVQVDMSHXTPDWCL-MMVSWEMESA-N
MW235.33 g/mol
LogP0.04
Rot. Bonds2

About [(2R,3S)-3-cyclopropylaziridin-2-yl]-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone

[(2R,3S)-3-cyclopropylaziridin-2-yl]-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 170055113) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is [(2R,3S)-3-cyclopropylaziridin-2-yl]-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name[(2R,3S)-3-cyclopropylaziridin-2-yl]-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID170055113
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name[(2R,3S)-3-cyclopropylaziridin-2-yl]-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone
SMILESCN1C2CCC1CN(C(=O)[C@@H]1N[C@H]1C1CC1)C2
InChIInChI=1S/C13H21N3O/c1-15-9-4-5-10(15)7-16(6-9)13(17)12-11(14-12)8-2-3-8/h8-12,14H,2-7H2,1H3/t9?,10?,11-,12+/m0/s1
InChIKeyVQVDMSHXTPDWCL-MMVSWEMESA-N
XLogP0.04
TPSA45.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.04
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]-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of [(2R,3S)-3-cyclopropylaziridin-2-yl]-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone (CID 170055113) is [(2R,3S)-3-cyclopropylaziridin-2-yl]-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for [(2R,3S)-3-cyclopropylaziridin-2-yl]-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for [(2R,3S)-3-cyclopropylaziridin-2-yl]-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone is CN1C2CCC1CN(C(=O)[C@@H]1N[C@H]1C1CC1)C2.
What is the InChIKey of [(2R,3S)-3-cyclopropylaziridin-2-yl]-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is VQVDMSHXTPDWCL-MMVSWEMESA-N. The full InChI is InChI=1S/C13H21N3O/c1-15-9-4-5-10(15)7-16(6-9)13(17)12-11(14-12)8-2-3-8/h8-12,14H,2-7H2,1H3/t9?,10?,11-,12+/m0/s1.
What are the key properties of [(2R,3S)-3-cyclopropylaziridin-2-yl]-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone?
[(2R,3S)-3-cyclopropylaziridin-2-yl]-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 235.33 g/mol, XLogP of 0.04, 2 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]-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 170055113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).