(1S,3R,4S)-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one

C10H17NO — CID 91050930

IUPAC(1S,3R,4S)-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one
SMILESCC(C)N1[C@@H]2CC(=O)[C@@H](C2)[C@H]1C
InChIInChI=1S/C10H17NO/c1-6(2)11-7(3)9-4-8(11)5-10(9)12/h6-9H,4-5H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyRDWOPDZJQMPNGI-VGMNWLOBSA-N
MW167.25 g/mol
LogP1.45
Rot. Bonds1

About (1S,3R,4S)-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one

(1S,3R,4S)-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one (PubChem CID 91050930) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (1S,3R,4S)-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one.

Molecular Properties

Compound Name(1S,3R,4S)-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one
PubChem CID91050930
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(1S,3R,4S)-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one
SMILESCC(C)N1[C@@H]2CC(=O)[C@@H](C2)[C@H]1C
InChIInChI=1S/C10H17NO/c1-6(2)11-7(3)9-4-8(11)5-10(9)12/h6-9H,4-5H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyRDWOPDZJQMPNGI-VGMNWLOBSA-N
XLogP1.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one?
The IUPAC name of (1S,3R,4S)-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one (CID 91050930) is (1S,3R,4S)-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one.
What is the SMILES notation for (1S,3R,4S)-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one?
The canonical SMILES for (1S,3R,4S)-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one is CC(C)N1[C@@H]2CC(=O)[C@@H](C2)[C@H]1C.
What is the InChIKey of (1S,3R,4S)-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one?
The InChIKey is RDWOPDZJQMPNGI-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H17NO/c1-6(2)11-7(3)9-4-8(11)5-10(9)12/h6-9H,4-5H2,1-3H3/t7-,8+,9+/m1/s1.
What are the key properties of (1S,3R,4S)-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one?
(1S,3R,4S)-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one has a molecular weight of 167.25 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one is sourced from PubChem (CID 91050930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).