[(2S,3S)-3-cyclopropylaziridin-2-yl]-[(1S,5R)-3-propan-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone

C16H26N2O2 — CID 170054932

IUPAC[(2S,3S)-3-cyclopropylaziridin-2-yl]-[(1S,5R)-3-propan-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCC(C)OC1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H]1N[C@H]1C1CC1
InChIInChI=1S/C16H26N2O2/c1-9(2)20-13-7-11-5-6-12(8-13)18(11)16(19)15-14(17-15)10-3-4-10/h9-15,17H,3-8H2,1-2H3/t11-,12+,13?,14-,15-/m0/s1
InChIKeyQVCCPPBAPPXNIN-AWQNUYMJSA-N
MW278.40 g/mol
LogP1.68
Rot. Bonds4

About [(2S,3S)-3-cyclopropylaziridin-2-yl]-[(1S,5R)-3-propan-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone

[(2S,3S)-3-cyclopropylaziridin-2-yl]-[(1S,5R)-3-propan-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 170054932) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is [(2S,3S)-3-cyclopropylaziridin-2-yl]-[(1S,5R)-3-propan-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[(2S,3S)-3-cyclopropylaziridin-2-yl]-[(1S,5R)-3-propan-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID170054932
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name[(2S,3S)-3-cyclopropylaziridin-2-yl]-[(1S,5R)-3-propan-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCC(C)OC1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H]1N[C@H]1C1CC1
InChIInChI=1S/C16H26N2O2/c1-9(2)20-13-7-11-5-6-12(8-13)18(11)16(19)15-14(17-15)10-3-4-10/h9-15,17H,3-8H2,1-2H3/t11-,12+,13?,14-,15-/m0/s1
InChIKeyQVCCPPBAPPXNIN-AWQNUYMJSA-N
XLogP1.68
TPSA51.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.68
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 [(2S,3S)-3-cyclopropylaziridin-2-yl]-[(1S,5R)-3-propan-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [(2S,3S)-3-cyclopropylaziridin-2-yl]-[(1S,5R)-3-propan-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 170054932) is [(2S,3S)-3-cyclopropylaziridin-2-yl]-[(1S,5R)-3-propan-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [(2S,3S)-3-cyclopropylaziridin-2-yl]-[(1S,5R)-3-propan-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [(2S,3S)-3-cyclopropylaziridin-2-yl]-[(1S,5R)-3-propan-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone is CC(C)OC1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H]1N[C@H]1C1CC1.
What is the InChIKey of [(2S,3S)-3-cyclopropylaziridin-2-yl]-[(1S,5R)-3-propan-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is QVCCPPBAPPXNIN-AWQNUYMJSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-9(2)20-13-7-11-5-6-12(8-13)18(11)16(19)15-14(17-15)10-3-4-10/h9-15,17H,3-8H2,1-2H3/t11-,12+,13?,14-,15-/m0/s1.
What are the key properties of [(2S,3S)-3-cyclopropylaziridin-2-yl]-[(1S,5R)-3-propan-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[(2S,3S)-3-cyclopropylaziridin-2-yl]-[(1S,5R)-3-propan-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 278.40 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-cyclopropylaziridin-2-yl]-[(1S,5R)-3-propan-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 170054932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).