(3S)-3-amino-4-(1-bicyclo[1.1.1]pentanyl)butan-2-one

C9H15NO — CID 152958771

IUPAC(3S)-3-amino-4-(1-bicyclo[1.1.1]pentanyl)butan-2-one
SMILESCC(=O)[C@@H](N)CC12CC(C1)C2
InChIInChI=1S/C9H15NO/c1-6(11)8(10)5-9-2-7(3-9)4-9/h7-8H,2-5,10H2,1H3/t7?,8-,9?/m0/s1
InChIKeyUQDPONXTJGVAQX-MGURRDGZSA-N
MW153.22 g/mol
LogP1.09
Rot. Bonds3

About (3S)-3-amino-4-(1-bicyclo[1.1.1]pentanyl)butan-2-one

(3S)-3-amino-4-(1-bicyclo[1.1.1]pentanyl)butan-2-one (PubChem CID 152958771) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (3S)-3-amino-4-(1-bicyclo[1.1.1]pentanyl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-4-(1-bicyclo[1.1.1]pentanyl)butan-2-one
PubChem CID152958771
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(3S)-3-amino-4-(1-bicyclo[1.1.1]pentanyl)butan-2-one
SMILESCC(=O)[C@@H](N)CC12CC(C1)C2
InChIInChI=1S/C9H15NO/c1-6(11)8(10)5-9-2-7(3-9)4-9/h7-8H,2-5,10H2,1H3/t7?,8-,9?/m0/s1
InChIKeyUQDPONXTJGVAQX-MGURRDGZSA-N
XLogP1.09
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(1-bicyclo[1.1.1]pentanyl)butan-2-one?
The IUPAC name of (3S)-3-amino-4-(1-bicyclo[1.1.1]pentanyl)butan-2-one (CID 152958771) is (3S)-3-amino-4-(1-bicyclo[1.1.1]pentanyl)butan-2-one.
What is the SMILES notation for (3S)-3-amino-4-(1-bicyclo[1.1.1]pentanyl)butan-2-one?
The canonical SMILES for (3S)-3-amino-4-(1-bicyclo[1.1.1]pentanyl)butan-2-one is CC(=O)[C@@H](N)CC12CC(C1)C2.
What is the InChIKey of (3S)-3-amino-4-(1-bicyclo[1.1.1]pentanyl)butan-2-one?
The InChIKey is UQDPONXTJGVAQX-MGURRDGZSA-N. The full InChI is InChI=1S/C9H15NO/c1-6(11)8(10)5-9-2-7(3-9)4-9/h7-8H,2-5,10H2,1H3/t7?,8-,9?/m0/s1.
What are the key properties of (3S)-3-amino-4-(1-bicyclo[1.1.1]pentanyl)butan-2-one?
(3S)-3-amino-4-(1-bicyclo[1.1.1]pentanyl)butan-2-one has a molecular weight of 153.22 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(1-bicyclo[1.1.1]pentanyl)butan-2-one is sourced from PubChem (CID 152958771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).