(2S)-2,3-dimethyl-1-[(1R,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one

C15H27NO — CID 58185351

IUPAC(2S)-2,3-dimethyl-1-[(1R,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one
SMILESCC(C)C1[C@@H]2CC[C@H](C2)N1C(=O)[C@@H](C)C(C)C
InChIInChI=1S/C15H27NO/c1-9(2)11(5)15(17)16-13-7-6-12(8-13)14(16)10(3)4/h9-14H,6-8H2,1-5H3/t11-,12+,13+,14?/m0/s1
InChIKeyXRKMYBCDPISTBF-OANWKOAXSA-N
MW237.39 g/mol
LogP3.31
Rot. Bonds3

About (2S)-2,3-dimethyl-1-[(1R,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one

(2S)-2,3-dimethyl-1-[(1R,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one (PubChem CID 58185351) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is (2S)-2,3-dimethyl-1-[(1R,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2,3-dimethyl-1-[(1R,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one
PubChem CID58185351
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name(2S)-2,3-dimethyl-1-[(1R,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one
SMILESCC(C)C1[C@@H]2CC[C@H](C2)N1C(=O)[C@@H](C)C(C)C
InChIInChI=1S/C15H27NO/c1-9(2)11(5)15(17)16-13-7-6-12(8-13)14(16)10(3)4/h9-14H,6-8H2,1-5H3/t11-,12+,13+,14?/m0/s1
InChIKeyXRKMYBCDPISTBF-OANWKOAXSA-N
XLogP3.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dimethyl-1-[(1R,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one?
The IUPAC name of (2S)-2,3-dimethyl-1-[(1R,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one (CID 58185351) is (2S)-2,3-dimethyl-1-[(1R,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one.
What is the SMILES notation for (2S)-2,3-dimethyl-1-[(1R,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one?
The canonical SMILES for (2S)-2,3-dimethyl-1-[(1R,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one is CC(C)C1[C@@H]2CC[C@H](C2)N1C(=O)[C@@H](C)C(C)C.
What is the InChIKey of (2S)-2,3-dimethyl-1-[(1R,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one?
The InChIKey is XRKMYBCDPISTBF-OANWKOAXSA-N. The full InChI is InChI=1S/C15H27NO/c1-9(2)11(5)15(17)16-13-7-6-12(8-13)14(16)10(3)4/h9-14H,6-8H2,1-5H3/t11-,12+,13+,14?/m0/s1.
What are the key properties of (2S)-2,3-dimethyl-1-[(1R,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one?
(2S)-2,3-dimethyl-1-[(1R,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one has a molecular weight of 237.39 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dimethyl-1-[(1R,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one is sourced from PubChem (CID 58185351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).