(3S)-3-bromo-1,7,7-trimethyl-4-(morpholine-4-carbonyl)bicyclo[2.2.1]heptan-2-one

C15H22BrNO3 — CID 16682219

IUPAC(3S)-3-bromo-1,7,7-trimethyl-4-(morpholine-4-carbonyl)bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=O)N3CCOCC3)([C@H](Br)C1=O)C2(C)C
InChIInChI=1S/C15H22BrNO3/c1-13(2)14(3)4-5-15(13,10(16)11(14)18)12(19)17-6-8-20-9-7-17/h10H,4-9H2,1-3H3/t10-,14?,15?/m1/s1
InChIKeyPSVKKNZQUJYPMT-SFNBMPIDSA-N
MW344.25 g/mol
LogP2.00
Rot. Bonds1

About (3S)-3-bromo-1,7,7-trimethyl-4-(morpholine-4-carbonyl)bicyclo[2.2.1]heptan-2-one

(3S)-3-bromo-1,7,7-trimethyl-4-(morpholine-4-carbonyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 16682219) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is (3S)-3-bromo-1,7,7-trimethyl-4-(morpholine-4-carbonyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(3S)-3-bromo-1,7,7-trimethyl-4-(morpholine-4-carbonyl)bicyclo[2.2.1]heptan-2-one
PubChem CID16682219
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name(3S)-3-bromo-1,7,7-trimethyl-4-(morpholine-4-carbonyl)bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=O)N3CCOCC3)([C@H](Br)C1=O)C2(C)C
InChIInChI=1S/C15H22BrNO3/c1-13(2)14(3)4-5-15(13,10(16)11(14)18)12(19)17-6-8-20-9-7-17/h10H,4-9H2,1-3H3/t10-,14?,15?/m1/s1
InChIKeyPSVKKNZQUJYPMT-SFNBMPIDSA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-bromo-1,7,7-trimethyl-4-(morpholine-4-carbonyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (3S)-3-bromo-1,7,7-trimethyl-4-(morpholine-4-carbonyl)bicyclo[2.2.1]heptan-2-one (CID 16682219) is (3S)-3-bromo-1,7,7-trimethyl-4-(morpholine-4-carbonyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (3S)-3-bromo-1,7,7-trimethyl-4-(morpholine-4-carbonyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (3S)-3-bromo-1,7,7-trimethyl-4-(morpholine-4-carbonyl)bicyclo[2.2.1]heptan-2-one is CC12CCC(C(=O)N3CCOCC3)([C@H](Br)C1=O)C2(C)C.
What is the InChIKey of (3S)-3-bromo-1,7,7-trimethyl-4-(morpholine-4-carbonyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is PSVKKNZQUJYPMT-SFNBMPIDSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-13(2)14(3)4-5-15(13,10(16)11(14)18)12(19)17-6-8-20-9-7-17/h10H,4-9H2,1-3H3/t10-,14?,15?/m1/s1.
What are the key properties of (3S)-3-bromo-1,7,7-trimethyl-4-(morpholine-4-carbonyl)bicyclo[2.2.1]heptan-2-one?
(3S)-3-bromo-1,7,7-trimethyl-4-(morpholine-4-carbonyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 344.25 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-bromo-1,7,7-trimethyl-4-(morpholine-4-carbonyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 16682219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).